Molecule
ID:72156
General Information
Molecular Formula
C₄H₆N₄O
Molecular Mass
126.11664
Exact Mass
126.05416083
Charge
0
InChI
InChI=1S/C4H6N4O/c1-3(9)7-4-5-2-6-8-4/h2H,1H3,(H2,5,6,7,8,9)
InChIKey
REGWOMUKTJWBAW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1n[nH]cn1
Isomeric Smiles
c1(nc[nH]n1)NC(=O)C
Calculated Properties
JChem
Acid pKa
8.91531
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.49275705
LogD (pH = 7.4)
-0.5053833
Log P
-0.49259344
Molar Refractivity
33.7285
Polarizability
11.251514
Polar Surface Area
70.67
Rotatable Bonds
1
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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