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PAC : Summary
Code
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PAC
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One-letter code
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X
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Molecule name
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2-PHENYLACETIC ACID
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Systematic names
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Formula
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C8 H8 O2
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Formal charge
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0
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Molecular weight
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136.148 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)Cc1ccccc1 |
SMILES
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CACTVS |
3.341 |
OC(=O)Cc1ccccc1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)Cc1ccccc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CC(=O)O |
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IUPAC InChI | InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) |
IUPAC InChI key | WLJVXDMOQOGPHL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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18 (10 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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1999-07-08
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Last modified at
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2023-11-03
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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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