11,13-dimethyl-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaene-10-carboxylic acid|1,3-Dimethyl-benzo[4,5]imidazo-[1,2-a]pyridine-4-carboxylic acid|11,13-dimethyl-1,8-diazatricyclo[7.4....

General Information

Structure

Molecular Formula

C₁₄H₁₂N₂O₂

Molecular Mass

240.25728

Exact Mass

240.08987763

Charge

InChI

InChI=1S/C14H12N2O2/c1-8-7-9(2)16-11-6-4-3-5-10(11)15-13(16)12(8)14(17)18/h3-7H,1-2H3,(H,17,18)

InChIKey

NNLTUBVFUBEOLA-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1c(C)cc(n2c1nc1c2cccc1)C

Isomeric Smiles

c12n(c(cc(c1C(=O)O)C)C)c1c(n2)cccc1

Calculated Properties

JChem

Acid pKa

3.0580533

H Acceptors

H Donor

LogD (pH = 5.5)

0.6126008

LogD (pH = 7.4)

-0.744701

Log P

1.0258147

Molar Refractivity

69.3392

Polarizability

26.65486

Polar Surface Area

54.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

11,13-dimethyl-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaene-10-carboxylic acid 11,13-dimethyl-1,8-diazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8,10,12-hexaene-10-carboxylic acid

Synonyms

1,3-Dimethyl-benzo[4,5]imidazo-[1,2-a]pyridine-4-carboxylic acid1,3-dimethylbenzo[4,5]imidazo[1,2-a]pyridine-4-carboxylic acid

IUPAC name

11,13-dimethyl-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaene-10-carboxylic acid 11,13-dimethyl-1,8-diazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8,10,12-hexaene-10-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD00839716

PubChem SID

160979419

PubChem CID

202411

Registration numbers

Properties

Safety Information

Storage Warning