Molecule

ID:79639

General Information
Structure
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Molecular Formula
C₆H₆N₄O
Molecular Mass
150.13804
Exact Mass
150.05416083
Charge
0
InChI
InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3,11H,1H3
InChIKey
ZUIVNYGZFPOXFW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)n2c(n1)ncn2
Isomeric Smiles
n12c(ncn1)nc(cc2O)C
Calculated Properties
JChem
Acid pKa
8.182475
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.12876119
LogD (pH = 7.4)
0.06449076
Log P
0.12964845
Molar Refractivity
49.4306
Polarizability
13.962524
Polar Surface Area
63.31
Rotatable Bonds
0
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
No Data Available
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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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