ISDA: 9OZF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CFB

IUPAC Name: [(1E)-3-(3-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-(3-chloro-N-hydroxybenzamido)prop-1-en-1-yl]phosphonic acid
OpenEye OEToolkits	3.1.0.0	[(~{E})-3-[(3-chlorophenyl)carbonyl-oxidanyl-amino]prop-1-enyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(c1cc(Cl)ccc1)N(O)C/C=C/P(=O)(O)O
InChI	InChI	1.06	InChI=1S/C10H11ClNO5P/c11-9-4-1-3-8(7-9)10(13)12(14)5-2-6-18(15,16)17/h1-4,6-7,14H,5H2,(H2,15,16,17)/b6-2+
InChIKey	InChI	1.06	LIJACNNYARJOBI-QHHAFSJGSA-N
SMILES_CANONICAL	CACTVS	3.385	ON(C\C=C\[P](O)(O)=O)C(=O)c1cccc(Cl)c1
SMILES	CACTVS	3.385	ON(CC=C[P](O)(O)=O)C(=O)c1cccc(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)Cl)C(=O)N(C/C=C/P(=O)(O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)Cl)C(=O)N(CC=CP(=O)(O)O)O