Molecule

ID:60403

General Information

Structure

Molecular Formula

C₅H₈N₂

Molecular Mass

96.13042

Exact Mass

96.06874827

Charge

0

InChI

InChI=1S/C5H8N2/c1-2-5-3-4-6-7-5/h3-4H,2H2,1H3,(H,6,7)

InChIKey

CBNLNXLAIMQSTR-UHFFFAOYSA-N

Canonic Smiles

CCc1cc[nH]n1

Isomeric Smiles

n1[nH]ccc1CC

Calculated Properties

JChem

Acid pKa

14.612173

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

0.9990133

LogD (pH = 7.4)

0.9995072

Log P

0.9995135

Molar Refractivity

29.4191

Polarizability

10.736692

Polar Surface Area

28.68

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