Molecule

ID:5741

General Information

Structure

MolImage

Molecular Formula

C₁₂H₉N₃

Molecular Mass

195.21996

Exact Mass

195.0796473

Charge

0

InChI

InChI=1S/C12H9N3/c1-2-4-11-10(3-1)12(15-14-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)

InChIKey

MSRXUUDVRNWSTN-UHFFFAOYSA-N

Canonic Smiles

n1ccc(cc1)c1n[nH]c2c1cccc2

Isomeric Smiles

c12ccccc1[nH]nc2c1ccncc1

Calculated Properties

JChem

Acid pKa

13.8422785

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.1044757

LogD (pH = 7.4)

2.1116188

Log P

2.111711

Molar Refractivity

58.6804

Polarizability

24.841322

Polar Surface Area

41.57

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.39

LOG S

-2.9

Solubility (Water)

2.48e-01 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity