Molecule

ID:72059

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄O
Molecular Mass
186.17014
Exact Mass
186.05416083
Charge
0
InChI
InChI=1S/C9H6N4O/c10-5-4-8-12-9(13-14-8)7-3-1-2-6-11-7/h1-3,6H,4H2
InChIKey
CNPBUCWFPVJOJE-UHFFFAOYSA-N
Canonic Smiles
N#CCc1onc(n1)c1ccccn1
Isomeric Smiles
c1(nc(on1)CC#N)c1ncccc1
Calculated Properties
JChem
Acid pKa
9.863843
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.327016
LogD (pH = 7.4)
1.3255475
Log P
1.3270347
Molar Refractivity
59.3204
Polarizability
18.378954
Polar Surface Area
75.6
Rotatable Bonds
2
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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