ISDA: 3VQB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FBG

IUPAC Name: 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)COCO2

InChI: InChI=1S/C8H8O2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4H,5-6H2

InChI Key: TWSIYGATPWEKBK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H7 F O4

Molecular weight: 198.148

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid
OpenEye OEToolkits	1.7.6	6-fluoranyl-4H-1,3-benzodioxine-8-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c2cc(F)cc1c2OCOC1
InChI	InChI	1.03	InChI=1S/C9H7FO4/c10-6-1-5-3-13-4-14-8(5)7(2-6)9(11)12/h1-2H,3-4H2,(H,11,12)
InChIKey	InChI	1.03	HWBALMSPYAUMMB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)c1cc(F)cc2COCOc12
SMILES	CACTVS	3.370	OC(=O)c1cc(F)cc2COCOc12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1c(cc(c2c1COCO2)C(=O)O)F
SMILES	OpenEye OEToolkits	1.7.6	c1c(cc(c2c1COCO2)C(=O)O)F

Chemical Database Mapping