ISDA: 9U4K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EN7

IUPAC Name: 2-[[(3~{R})-6-(2-fluoranylethoxy)-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methyl]prop-2-enoic 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: C13 H14 B F O5

Molecular weight: 280.057

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[[(3~{R})-6-(2-fluoranylethoxy)-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methyl]prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H14BFO5/c1-8(13(16)17)6-12-10-3-2-9(19-5-4-15)7-11(10)14(18)20-12/h2-3,7,12,18H,1,4-6H2,(H,16,17)/t12-/m1/s1
InChIKey	InChI	1.06	OJTNGWMSGVANIF-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	OB1O[C@H](CC(=C)C(O)=O)c2ccc(OCCF)cc12
SMILES	CACTVS	3.385	OB1O[CH](CC(=C)C(O)=O)c2ccc(OCCF)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B1(c2cc(ccc2[C@H](O1)CC(=C)C(=O)O)OCCF)O
SMILES	OpenEye OEToolkits	2.0.7	B1(c2cc(ccc2C(O1)CC(=C)C(=O)O)OCCF)O