ISDA: 7G1W

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: W90

IUPAC Name: 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic 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: C13 H15 Cl2 N O3

Molecular weight: 304.169

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
OpenEye OEToolkits	2.0.7	5-[[3,5-bis(chloranyl)phenyl]amino]-3,3-dimethyl-5-oxidanylidene-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(NC(=O)CC(C)(C)CC(=O)O)cc(Cl)c1
InChI	InChI	1.06	InChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)6-11(17)16-10-4-8(14)3-9(15)5-10/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKey	InChI	1.06	RHQOVBPVXKPJBH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(CC(O)=O)CC(=O)Nc1cc(Cl)cc(Cl)c1
SMILES	CACTVS	3.385	CC(C)(CC(O)=O)CC(=O)Nc1cc(Cl)cc(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(CC(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(CC(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	2732367
ZINC	ZINC000000101009