Molecule

ID:113151

General Information

Structure

Molecular Formula

C₁₄H₁₀N₂O

Molecular Mass

222.242

Exact Mass

222.07931295

Charge

0

InChI

InChI=1S/C14H10N2O/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)

InChIKey

FHUBTSLLILWICW-UHFFFAOYSA-N

Canonic Smiles

Oc1nc2ccccc2c(n1)c1ccccc1

Isomeric Smiles

c1(nc(nc2c1cccc2)O)c1ccccc1

Calculated Properties

JChem

Acid pKa

13.691865

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

3.8333585

LogD (pH = 7.4)

3.8333588

Log P

3.833359

Molar Refractivity

65.4916

Polarizability

27.744617

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