Molecule

ID:61134

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c1-3-5(4(2)10)6(7)9-8-3/h1-2H3,(H3,7,8,9)
InChIKey
XYPSOOKVMCUCIY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(N)[nH]nc1C
Isomeric Smiles
c1(c([nH]nc1C)N)C(=O)C
Calculated Properties
JChem
Acid pKa
12.462584
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.13121262
LogD (pH = 7.4)
-0.12331218
Log P
-0.12318745
Molar Refractivity
38.6934
Polarizability
13.810147
Polar Surface Area
71.77
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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