Molecule

ID:72196

General Information
Structure
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c7-6-8-5(10-9-6)4-2-1-3-4/h4H,1-3H2,(H2,7,9)
InChIKey
KXPMDRVVCYBVFR-UHFFFAOYSA-N
Canonic Smiles
Nc1noc(n1)C1CCC1
Isomeric Smiles
C1(c2onc(n2)N)CCC1
Calculated Properties
JChem
Acid pKa
13.444988
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8485592
LogD (pH = 7.4)
0.84856087
Log P
0.8485613
Molar Refractivity
37.7614
Polarizability
13.20067
Polar Surface Area
64.94
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
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