Molecule

ID:30391

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₄O
Molecular Mass
126.11664
Exact Mass
126.05416083
Charge
0
InChI
InChI=1S/C4H6N4O/c5-3-2(4(6)9)1-7-8-3/h1H,(H2,6,9)(H3,5,7,8)
InChIKey
LEFSNWUSTYESGC-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cn[nH]c1N
Isomeric Smiles
c1(c([nH]nc1)N)C(=O)N
Calculated Properties
JChem
Acid pKa
7.8838716
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.9638766
LogD (pH = 7.4)
-1.0813599
Log P
-0.96156484
Molar Refractivity
32.7775
Polarizability
11.225021
Polar Surface Area
97.79
Rotatable Bonds
1
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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