Molecule

ID:64902

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O
Molecular Mass
150.13804
Exact Mass
150.05416083
Charge
0
InChI
InChI=1S/C6H6N4O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,7H2,(H,8,9,11)
InChIKey
UMZNEVILVDRPRO-UHFFFAOYSA-N
Canonic Smiles
Nc1cn2c(c1)c(=O)[nH]cn2
Isomeric Smiles
n1c[nH]c(=O)c2n1cc(c2)N
Calculated Properties
JChem
Acid pKa
9.67845
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2809058
LogD (pH = 7.4)
-1.282889
Log P
-1.2808678
Molar Refractivity
41.4163
Polarizability
13.91289
Polar Surface Area
72.41
Rotatable Bonds
0
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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