ISDA: 5QRX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NZG

IUPAC Name: 3-(acetylamino)-4-fluorobenzoic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H8 F N O3

Molecular weight: 197.163

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-(acetylamino)-4-fluorobenzoic acid
OpenEye OEToolkits	2.0.6	3-acetamido-4-fluoranyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(C)=O)c1cc(C(O)=O)ccc1F
InChI	InChI	1.03	InChI=1S/C9H8FNO3/c1-5(12)11-8-4-6(9(13)14)2-3-7(8)10/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKey	InChI	1.03	VOLGFCKUDWAJQS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1cc(ccc1F)C(O)=O
SMILES	CACTVS	3.385	CC(=O)Nc1cc(ccc1F)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=O)Nc1cc(ccc1F)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)Nc1cc(ccc1F)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	45792228
SureChEMBL	16234575