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Summary Geometry Related PDB entries

238

Summary

Name:	6-CHLORO-2-(2'-FLUOROBIPHENYL-4-YL)-3-METHYLQUINOLINE-4-CARBOXYLIC ACID
Formula:	C23 H15 Cl F N O2
Formal charge:	0
Formula weight:	391.822 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-chloro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic acid
OpenEye OEToolkits	1.5.0	6-chloro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-quinoline-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccccc1c4ccc(c2nc3ccc(Cl)cc3c(c2C)C(=O)O)cc4
SMILES_CANONICAL	CACTVS	3.341	Cc1c(nc2ccc(Cl)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4F
SMILES	CACTVS	3.341	Cc1c(nc2ccc(Cl)cc2c1C(O)=O)c3ccc(cc3)c4ccccc4F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4F)Cl)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c2cc(ccc2nc1c3ccc(cc3)c4ccccc4F)Cl)C(=O)O
InChI	InChI	1.03	InChI=1S/C23H15ClFNO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
InChIKey	InChI	1.03	JMFHBQIOFLEORU-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

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