Molecule

ID:74188

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄O
Molecular Mass
186.17014
Exact Mass
186.05416083
Charge
0
InChI
InChI=1S/C9H6N4O/c1-5-4-6-7(11-10-5)2-3-8-9(6)13-14-12-8/h2-4H,1H3
InChIKey
BPXOLPGZIZVZCT-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc2c(c1)c1nonc1cc2
Isomeric Smiles
n1c2c(no1)ccc1c2cc(nn1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.63155645
LogD (pH = 7.4)
0.6325112
Log P
0.63252336
Molar Refractivity
50.5109
Polarizability
20.477072
Polar Surface Area
64.7
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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