ISDA: 9L77

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EIQ

IUPAC Name: (3~{R})-3-[(3~{R})-6-fluoranyl-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]-2-methylidene-butanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: B1OCc2ccccc21

InChI: InChI=1S/C7H7BO/c1-2-4-7-6(3-1)5-9-8-7/h1-4,8H,5H2

InChI Key: VSJPAJCAIDAUKK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H12 B F O4

Molecular weight: 250.031

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{R})-3-[(3~{R})-6-fluoranyl-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]-2-methylidene-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H12BFO4/c1-6(7(2)12(15)16)11-9-4-3-8(14)5-10(9)13(17)18-11/h3-6,11,17H,2H2,1H3,(H,15,16)/t6-,11-/m1/s1
InChIKey	InChI	1.06	PGNFEWJWFZLGLG-KSBSHMNSSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]([C@H]1OB(O)c2cc(F)ccc12)C(=C)C(O)=O
SMILES	CACTVS	3.385	C[CH]([CH]1OB(O)c2cc(F)ccc12)C(=C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B1(c2cc(ccc2[C@H](O1)[C@H](C)C(=C)C(=O)O)F)O
SMILES	OpenEye OEToolkits	2.0.7	B1(c2cc(ccc2C(O1)C(C)C(=C)C(=O)O)F)O