ISDA: 9OZG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CE6

IUPAC Name: [(1E)-3-(3,5-dichloro-N-hydroxybenzamido)prop-1-en-1-yl]phosphonic 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: C10 H10 Cl2 N O5 P

Molecular weight: 326.070

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(1E)-3-(3,5-dichloro-N-hydroxybenzamido)prop-1-en-1-yl]phosphonic acid
OpenEye OEToolkits	3.1.0.0	[(~{E})-3-[[3,5-bis(chloranyl)phenyl]carbonyl-oxidanyl-amino]prop-1-enyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(cc(Cl)c1)C(=O)N(O)C/C=C/P(=O)(O)O
InChI	InChI	1.06	InChI=1S/C10H10Cl2NO5P/c11-8-4-7(5-9(12)6-8)10(14)13(15)2-1-3-19(16,17)18/h1,3-6,15H,2H2,(H2,16,17,18)/b3-1+
InChIKey	InChI	1.06	JMOLQJRKPHLRKL-HNQUOIGGSA-N
SMILES_CANONICAL	CACTVS	3.385	ON(C\C=C\[P](O)(O)=O)C(=O)c1cc(Cl)cc(Cl)c1
SMILES	CACTVS	3.385	ON(CC=C[P](O)(O)=O)C(=O)c1cc(Cl)cc(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(cc(cc1Cl)Cl)C(=O)N(C/C=C/P(=O)(O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(cc(cc1Cl)Cl)C(=O)N(CC=CP(=O)(O)O)O