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1FL : Summary
Code
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1FL
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One-letter code
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X
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Molecule name
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5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID
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Synonyms
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Diflunisal
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Systematic names
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Formula
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C13 H8 F2 O3
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Formal charge
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0
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Molecular weight
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250.198 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)c1cc(ccc1O)c2ccc(F)cc2F |
SMILES
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CACTVS |
3.341 |
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O |
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IUPAC InChI | InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18) |
IUPAC InChI key | HUPFGZXOMWLGNK-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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26 (18 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2005-07-26
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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