Molecule

ID:113080

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c1-4(10)5-3-8-9(2)6(5)7/h3H,7H2,1-2H3
InChIKey
IRMMPGYRIXATFO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cnn(c1N)C
Isomeric Smiles
c1(c(n(nc1)C)N)C(=O)C
Calculated Properties
JChem
Acid pKa
15.47691
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.13148706
LogD (pH = 7.4)
-0.13088919
Log P
-0.13088155
Molar Refractivity
49.3179
Polarizability
13.809429
Polar Surface Area
60.91
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
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Molecule Details
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References
Bioactivity
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