ISDA: 2ZY1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 830

IUPAC Name: (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccccc2)cc1

InChI: InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

InChI Key: USIUVYZYUHIAEV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H20 N O5 P

Molecular weight: 349.318

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonic acid
OpenEye OEToolkits	3.1.0.0	[2-oxidanylidene-2-[3-(3-phenoxyphenyl)propylamino]ethyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)CC(=O)NCCCc1cc(Oc2ccccc2)ccc1
InChI	InChI	1.06	InChI=1S/C17H20NO5P/c19-17(13-24(20,21)22)18-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,18,19)(H2,20,21,22)
InChIKey	InChI	1.06	GNETVUVZFYJATO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[P](O)(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
SMILES	CACTVS	3.385	O[P](O)(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Oc2cccc(c2)CCCNC(=O)CP(=O)(O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Oc2cccc(c2)CCCNC(=O)CP(=O)(O)O

Chemical Database Mapping