Molecule

ID:69697

General Information

Structure

Molecular Formula

C₈H₆N₂O

Molecular Mass

146.14604

Exact Mass

146.04801282

Charge

0

InChI

InChI=1S/C8H6N2O/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)

InChIKey

UFMBERDMCRCVSM-UHFFFAOYSA-N

Canonic Smiles

O=c1cn[nH]c2c1cccc2

Isomeric Smiles

[nH]1ncc(=O)c2ccccc12

Calculated Properties

JChem

Acid pKa

8.308802

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

2.4114885

LogD (pH = 7.4)

2.3625996

Log P

2.4121828

Molar Refractivity

42.9968

Polarizability

15.190909

Polar Surface Area

41.46

Rotatable Bonds

0

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