Molecule

ID:103408

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O₂
Molecular Mass
166.13744
Exact Mass
166.04907545
Charge
0
InChI
InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
InChIKey
MVOYJPOZRLFTCP-UHFFFAOYSA-N
Canonic Smiles
Cn1c(=O)[nH]c2c(c1=O)[nH]cn2
Isomeric Smiles
Cn1c(=O)[nH]c2c([nH]cn2)c1=O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.94
LogD (pH = 5.5)
-0.04
Log P
0.02
Rotatable Bonds
0
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
6.31
Polar Surface Area
78.09
Polarizability
14.80
Molar Refractivity
41.82
LOG S
-1.48
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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