Molecule

ID:53248

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c10-6-4-3-7-2-1-5(4)8-9-6/h7H,1-3H2,(H2,8,9,10)
InChIKey
AMUAVKXIRPMUBN-UHFFFAOYSA-N
Canonic Smiles
Oc1[nH]nc2c1CNCC2
Isomeric Smiles
C1CNCc2c1n[nH]c2O
Calculated Properties
JChem
Acid pKa
8.957068
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-3.340699
LogD (pH = 7.4)
-2.1271565
Log P
-0.30878374
Molar Refractivity
36.9594
Polarizability
14.005883
Polar Surface Area
60.94
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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