ISDA: 9PRE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CJH

IUPAC Name: 3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1ccon1

InChI: InChI=1S/C10H8N2O2/c13-10(9-6-7-14-12-9)11-8-4-2-1-3-5-8/h1-7H,(H,11,13)

InChI Key: FHWATVOZWKYOLM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H10 N2 O4

Molecular weight: 270.240

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynoic acid
OpenEye OEToolkits	3.1.0.0	3-[3-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]phenyl]prop-2-ynoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)O)ccc1
InChI	InChI	1.06	InChI=1S/C14H10N2O4/c1-9-7-12(16-20-9)14(19)15-11-4-2-3-10(8-11)5-6-13(17)18/h2-4,7-8H,1H3,(H,15,19)(H,17,18)
InChIKey	InChI	1.06	BOLNIAQMQMMEAF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(O)=O
SMILES	CACTVS	3.385	Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)O