Molecule

ID:70860

General Information

Structure

MolImage

Molecular Formula

C₈H₈N₂O

Molecular Mass

148.16192

Exact Mass

148.06366289

Charge

0

InChI

InChI=1S/C8H8N2O/c1-5-6-3-2-4-7(11)8(6)10-9-5/h2-4,11H,1H3,(H,9,10)

InChIKey

BOPBKEWPSKGMSR-UHFFFAOYSA-N

Canonic Smiles

Oc1cccc2c1[nH]nc2C

Isomeric Smiles

[nH]1nc(c2cccc(c12)O)C

Calculated Properties

JChem

Acid pKa

9.227375

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.1233419

LogD (pH = 7.4)

1.117731

Log P

1.1241125

Molar Refractivity

42.6455

Polarizability

17.015276

Polar Surface Area

48.91

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

No Data Available

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Molecule Details

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References

Bioactivity