ISDA: 9OZE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CFA

IUPAC Name: [(1E)-3-(4-chloro-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 H11 Cl N O5 P

Molecular weight: 291.625

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(1E)-3-(4-chloro-N-hydroxybenzamido)prop-1-en-1-yl]phosphonic acid
OpenEye OEToolkits	3.1.0.0	[(~{E})-3-[(4-chlorophenyl)carbonyl-oxidanyl-amino]prop-1-enyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(c1ccc(Cl)cc1)N(O)C/C=C/P(=O)(O)O
InChI	InChI	1.06	InChI=1S/C10H11ClNO5P/c11-9-4-2-8(3-5-9)10(13)12(14)6-1-7-18(15,16)17/h1-5,7,14H,6H2,(H2,15,16,17)/b7-1+
InChIKey	InChI	1.06	JQNHMGORVLNPLD-LREOWRDNSA-N
SMILES_CANONICAL	CACTVS	3.385	ON(C\C=C\[P](O)(O)=O)C(=O)c1ccc(Cl)cc1
SMILES	CACTVS	3.385	ON(CC=C[P](O)(O)=O)C(=O)c1ccc(Cl)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(=O)N(C/C=C/P(=O)(O)O)O)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(=O)N(CC=CP(=O)(O)O)O)Cl