Molecule

ID:74205

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O
Molecular Mass
150.13804
Exact Mass
150.05416083
Charge
0
InChI
InChI=1S/C6H6N4O/c1-4-2-5(11)6-8-7-3-10(6)9-4/h2-3,11H,1H3
InChIKey
PQKCWHQSKRXSPN-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)c2n(n1)cnn2
Isomeric Smiles
n1cn2nc(cc(c2n1)O)C
Calculated Properties
JChem
Acid pKa
8.987032
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.47982165
LogD (pH = 7.4)
-0.4904878
Log P
-0.4796742
Molar Refractivity
50.5622
Polarizability
13.958968
Polar Surface Area
63.31
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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