636

2-[(2-carboxy-5-methylphenyl)amino]-3-methylbenzoic acid

Created:	2012-08-20
Last modified:	2013-08-14

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1 entries where 636 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	12

2D diagram of 636

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Chemical Component Summary
Name	2-[(2-carboxy-5-methylphenyl)amino]-3-methylbenzoic acid
Systematic Name (OpenEye OEToolkits)	2-[(2-carboxy-5-methyl-phenyl)amino]-3-methyl-benzoic acid
Formula	C₁₆ H₁₅ N O₄
Molecular Weight	285.295
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c2c(Nc1c(cccc1C(=O)O)C)cc(cc2)C
SMILES	CACTVS	3.370	Cc1ccc(C(O)=O)c(Nc2c(C)cccc2C(O)=O)c1
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(c(c1)Nc2c(cccc2C(=O)O)C)C(=O)O
Canonical SMILES	CACTVS	3.370	Cc1ccc(C(O)=O)c(Nc2c(C)cccc2C(O)=O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(c(c1)Nc2c(cccc2C(=O)O)C)C(=O)O
InChI	InChI	1.03	InChI=1S/C16H15NO4/c1-9-6-7-11(15(18)19)13(8-9)17-14-10(2)4-3-5-12(14)16(20)21/h3-8,17H,1-2H3,(H,18,19)(H,20,21)
InChIKey	InChI	1.03	AQDGEUMMMQRBPR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	10779478

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