Molecule

ID:56052

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O
Molecular Mass
162.14874
Exact Mass
162.05416083
Charge
0
InChI
InChI=1S/C7H6N4O/c8-7-6(10-12-11-7)5-3-1-2-4-9-5/h1-4H,(H2,8,11)
InChIKey
YCTYDPWVVZBIOT-UHFFFAOYSA-N
Canonic Smiles
Nc1nonc1c1ccccn1
Isomeric Smiles
n1c(c(no1)c1ccccn1)N
Calculated Properties
JChem
Acid pKa
13.716581
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5288756
LogD (pH = 7.4)
0.52887607
Log P
0.52887625
Molar Refractivity
43.6778
Polarizability
16.647745
Polar Surface Area
77.83
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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