Molecule

ID:12432

General Information

Structure

Molecular Formula

C₁₀H₈N₂O

Molecular Mass

172.18332

Exact Mass

172.06366289

Charge

0

InChI

InChI=1S/C10H8N2O/c1-2-9-11-8-6-4-3-5-7(8)10(13)12-9/h2-6H,1H2,(H,11,12,13)

InChIKey

VCHFWHQHIKFOIC-UHFFFAOYSA-N

Canonic Smiles

C=Cc1nc2ccccc2c(n1)O

Isomeric Smiles

c1ccc2c(c1)nc(nc2O)C=C

Calculated Properties

JChem

Acid pKa

12.97813

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

3.189367

LogD (pH = 7.4)

3.1893742

Log P

3.1893754

Molar Refractivity

50.367

Polarizability

20.20631

Polar Surface Area

46.01

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity