Molecule

ID:36972

General Information

Structure

Molecular Formula

C₆H₉N₃O

Molecular Mass

139.15516

Exact Mass

139.07456192

Charge

0

InChI

InChI=1S/C6H9N3O/c7-6(10)1-3-9-4-2-8-5-9/h2,4-5H,1,3H2,(H2,7,10)

InChIKey

VMQUSGWKCTXCRS-UHFFFAOYSA-N

Canonic Smiles

NC(=O)CCn1cncc1

Isomeric Smiles

n1(cncc1)CCC(=O)N

Calculated Properties

JChem

Acid pKa

15.984647

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-1.5459461

LogD (pH = 7.4)

-1.0817133

Log P

-1.0134947

Molar Refractivity

36.5157

Polarizability

13.904869

Polar Surface Area

60.91

Rotatable Bonds

3

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