Molecule
ID:58520
General Information
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c1-5(6(7)10)9-4-2-3-8-9/h2-5H,1H3,(H2,7,10)
InChIKey
CVZRDDTXGDTKOJ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C(n1cccn1)C
Isomeric Smiles
n1(cccn1)C(C)C(=O)N
Calculated Properties
JChem
Acid pKa
15.48727
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.3591943
LogD (pH = 7.4)
-0.3590905
Log P
-0.3590892
Molar Refractivity
47.3621
Polarizability
13.898695
Polar Surface Area
60.91
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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