ISDA: 9L7F

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EJI

IUPAC Name: (3~{R})-3-[(9~{R})-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylidene-butanoic acid

Formal Charge: -1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: [BH2-]1OCc2ccccc21

InChI: InChI=1S/C7H8BO/c1-2-4-7-6(3-1)5-9-8-7/h1-4H,5,8H2/q-1

InChI Key: FJSLOUSHIUKAKT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H14 B O5

Molecular weight: 249.048

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{R})-3-[(9~{R})-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylidene-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H14BO5/c1-7(8(2)12(14)15)11-9-5-3-4-6-10(9)13(16,17)18-11/h3-7,11,16-17H,2H2,1H3,(H,14,15)/q-1/t7-,11-/m1/s1
InChIKey	InChI	1.06	UMWWMWYMIMKAJG-RDDDGLTNSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]([C@H]1O[B-](O)(O)c2ccccc12)C(=C)C(O)=O
SMILES	CACTVS	3.385	C[CH]([CH]1O[B-](O)(O)c2ccccc12)C(=C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[B-]1(c2ccccc2[C@H](O1)[C@H](C)C(=C)C(=O)O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	[B-]1(c2ccccc2C(O1)C(C)C(=C)C(=O)O)(O)O