3U4

2-fluorobenzoic acid

Created:	2014-10-30
Last modified:	2015-09-30

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1 entries where 3U4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	15
Chiral Atom Count	0
Bond Count	15
Aromatic Bond Count	6

2D diagram of 3U4

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Chemical Component Summary
Name	2-fluorobenzoic acid
Systematic Name (OpenEye OEToolkits)	2-fluoranylbenzoic acid
Formula	C₇ H₅ F O₂
Molecular Weight	140.112
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccccc1C(=O)O
SMILES	CACTVS	3.385	OC(=O)c1ccccc1F
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C(=O)O)F
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccccc1F
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C(=O)O)F
InChI	InChI	1.03	InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
InChIKey	InChI	1.03	NSTREUWFTAOOKS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	9935
ChEMBL	CHEMBL114383
ChEBI	CHEBI:19577
CCDC/CSD	AFERAG, JOVJEM, JOVJUC, JOVHEK, JOVJIQ, JOVHOU, JOVHIO, JOVJAI, JOVJOW, CEKLAH, OPUNAQ, MOYZIL, BOWKEF, EJOMAT, OPUNOE, YIPQIA, FBENZA02, FECGUS
COD	1516193

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