Molecule

ID:115802

General Information
Structure
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c1-2-3-4-5-8-9-6(7)10-5/h2H,1,3-4H2,(H2,7,9)
InChIKey
FCBUPIUJNJNYPK-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)CCC=C
Isomeric Smiles
o1c(nnc1CCC=C)N
Calculated Properties
JChem
Acid pKa
12.925788
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.218759
LogD (pH = 7.4)
0.21875829
Log P
0.2187595
Molar Refractivity
39.471
Polarizability
13.66296
Polar Surface Area
64.94
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
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