ISDA: 9FRY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IFU

IUPAC Name: [(2~{R})-1-[[4-(4-chlorophenyl)phenyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccccc2)cc1

InChI: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

InChI Key: ZUOUZKKEUPVFJK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H21 Cl N O4 P

Molecular weight: 381.790

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(2~{R})-1-[[4-(4-chlorophenyl)phenyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H21ClNO4P/c1-12(2)11-17(25(22,23)24)18(21)20-16-9-5-14(6-10-16)13-3-7-15(19)8-4-13/h3-10,12,17H,11H2,1-2H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1
InChIKey	InChI	1.06	QFRMEIBQCNKVJN-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@H](C(=O)Nc1ccc(cc1)c2ccc(Cl)cc2)[P](O)(O)=O
SMILES	CACTVS	3.385	CC(C)C[CH](C(=O)Nc1ccc(cc1)c2ccc(Cl)cc2)[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C[C@H](C(=O)Nc1ccc(cc1)c2ccc(cc2)Cl)P(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC(C(=O)Nc1ccc(cc1)c2ccc(cc2)Cl)P(=O)(O)O