3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)benzoic acid|3-(3-Oxo-1,3,4,5,6,7-hexahydro-2H-indazol-2-yl)-benzenecarboxylic acid|3-(3-oxo-2,3,4,5,6,7-hexahydro-1H-indazol-2-yl)benzoic acid|3-(1,3,4,5...

General Information

Structure

Molecular Formula

C₁₄H₁₄N₂O₃

Molecular Mass

258.27256

Exact Mass

258.10044232

Charge

InChI

InChI=1S/C14H14N2O3/c17-13-11-6-1-2-7-12(11)15-16(13)10-5-3-4-9(8-10)14(18)19/h3-5,8,15H,1-2,6-7H2,(H,18,19)

InChIKey

BUEKHNSAMPGZHI-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1cccc(c1)n1[nH]c2c(c1=O)CCCC2

Isomeric Smiles

n1(c(=O)c2c([nH]1)CCCC2)c1cc(C(=O)O)ccc1

Calculated Properties

JChem

Acid pKa

3.8893397

H Acceptors

H Donor

LogD (pH = 5.5)

0.21531072

LogD (pH = 7.4)

-1.3867704

Log P

1.8333763

Molar Refractivity

81.0711

Polarizability

26.20261

Polar Surface Area

69.64

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-(3-Oxo-1,3,4,5,6,7-hexahydro-2H-indazol-2-yl)-benzenecarboxylic acid2-(3-Carboxyphenyl)-1,2,4,5,6,7-hexahydro-3H-indazol-3-one3-(1,3,4,5,6,7-Hexahydro-3-oxo-2H-indazol-2-yl)benzoic acid3-(3-oxo-1,3,4,5,6,7-hexahydro-2H-indazol-2-yl)benzenecarboxylic acid

IUPAC name

3-(3-oxo-2,3,4,5,6,7-hexahydro-1H-indazol-2-yl)benzoic acid

IUPAC Traditional name

3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)benzoic acid

Names and Identifiers

Registration numbers

PubChem CID

2764332

PubChem SID

162047013

MDL Number

MFCD06659578