ISDA: 1DM6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PH3

IUPAC Name: N-(CHLOROPHENYL)-N'-HYDROXYGUANIDINE

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: C7 H8 Cl N3 O

Molecular weight: 185.611

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 4

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	1-(4-chlorophenyl)-3-hydroxyguanidine
OpenEye OEToolkits	1.5.0	1-(4-chlorophenyl)-3-hydroxy-guanidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(NC(=[N@H])NO)cc1
SMILES_CANONICAL	CACTVS	3.341	ONC(=N)Nc1ccc(Cl)cc1
SMILES	CACTVS	3.341	ONC(=N)Nc1ccc(Cl)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1NC(=N)NO)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1NC(=N)NO)Cl
InChI	InChI	1.03	InChI=1S/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)
InChIKey	InChI	1.03	JYBXKTLYOMPMQY-UHFFFAOYSA-N

Chemical Database Mapping