Molecule

ID:40218

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c1-5(6(2)10)9-4-7-3-8-9/h3-5H,1-2H3
InChIKey
LFAGOYHWDZARPP-UHFFFAOYSA-N
Canonic Smiles
CC(n1cncn1)C(=O)C
Isomeric Smiles
n1(ncnc1)C(C(=O)C)C
Calculated Properties
JChem
Acid pKa
18.007215
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.09076237
LogD (pH = 7.4)
0.09095682
Log P
0.0909593
Molar Refractivity
48.2651
Polarizability
13.730913
Polar Surface Area
47.78
Rotatable Bonds
2
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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