Molecule

ID:50848

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O
Molecular Mass
150.13804
Exact Mass
150.05416083
Charge
0
InChI
InChI=1S/C6H6N4O/c7-5-4-2-1-3-10(11)6(4)9-8-5/h1-3H,(H3,7,8,9)
InChIKey
NCTUCEOOZLQSHE-UHFFFAOYSA-N
Canonic Smiles
[O-][n+]1cccc2c1[nH]nc2N
Isomeric Smiles
c12[nH]nc(c2ccc[n+]1[O-])N
Calculated Properties
JChem
Acid pKa
13.269886
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6204177
LogD (pH = 7.4)
-0.61981285
Log P
-0.61980456
Molar Refractivity
41.606
Polarizability
14.710633
Polar Surface Area
80.16
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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