Molecule

ID:53001

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O
Molecular Mass
162.14874
Exact Mass
162.05416083
Charge
0
InChI
InChI=1S/C7H6N4O/c12-7-3-1-6(2-4-7)11-5-8-9-10-11/h1-5,12H
InChIKey
AXJKWXIVFCNRCQ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)n1cnnn1
Isomeric Smiles
c1(ccc(cc1)n1nnnc1)O
Calculated Properties
JChem
Acid pKa
10.454428
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7071
LogD (pH = 7.4)
0.7067239
Log P
0.70710486
Molar Refractivity
44.9738
Polarizability
16.274054
Polar Surface Area
63.83
Rotatable Bonds
1
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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