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173 : Summary
Code
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173
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One-letter code
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X
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Molecule name
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BENZOYL-FORMIC ACID
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Synonyms
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OXO(PHENYL)ACETIC ACID
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Systematic names
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Formula
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C8 H6 O3
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Formal charge
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0
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Molecular weight
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150.131 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(C(=O)O)c1ccccc1 |
SMILES
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CACTVS |
3.341 |
OC(=O)C(=O)c1ccccc1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C(=O)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)C(=O)c1ccccc1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C(=O)C(=O)O |
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IUPAC InChI | InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) |
IUPAC InChI key | FAQJJMHZNSSFSM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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17 (11 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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2004-04-09
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Last modified at
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2021-03-01
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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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