ISDA: 8ZVN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L2E

IUPAC Name: (5S)-5-[(3-nitro[1,1'-biphenyl]-4-yl)methyl]furan-2(5H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=C[C@H](Cc2ccc(-c3ccccc3)cc2)O1

InChI: InChI=1S/C17H14O2/c18-17-11-10-16(19-17)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,16H,12H2/t16-/m1/s1

InChI Key: ICFKJVNRBIAQCP-MRXNPFEDSA-N

Physiochemical Descriptor:

Formula: C17 H13 N O4

Molecular weight: 295.289

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(5S)-5-[(3-nitro[1,1'-biphenyl]-4-yl)methyl]furan-2(5H)-one
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-[(2-nitro-4-phenyl-phenyl)methyl]-2~{H}-furan-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1cc(ccc1CC1C=CC(=O)O1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C17H13NO4/c19-17-9-8-15(22-17)10-14-7-6-13(11-16(14)18(20)21)12-4-2-1-3-5-12/h1-9,11,15H,10H2/t15-/m1/s1
InChIKey	InChI	1.06	RCYKWQHJOBNQFZ-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1cc(ccc1C[C@@H]2OC(=O)C=C2)c3ccccc3
SMILES	CACTVS	3.385	[O-][N+](=O)c1cc(ccc1C[CH]2OC(=O)C=C2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccc(c(c2)[N+](=O)[O-])C[C@H]3C=CC(=O)O3
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccc(c(c2)[N+](=O)[O-])CC3C=CC(=O)O3