Molecule

ID:42917

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O
Molecular Mass
211.21936
Exact Mass
211.07456192
Charge
0
InChI
InChI=1S/C12H9N3O/c13-7-6-12(16)10-2-4-11(5-3-10)15-9-1-8-14-15/h1-5,8-9H,6H2
InChIKey
CFRVKJABOXUECC-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1ccc(cc1)n1cccn1
Isomeric Smiles
n1(nccc1)c1ccc(C(=O)CC#N)cc1
Calculated Properties
JChem
Acid pKa
9.081273
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5667182
LogD (pH = 7.4)
1.5579429
Log P
1.5668892
Molar Refractivity
60.1459
Polarizability
22.821161
Polar Surface Area
58.68
Rotatable Bonds
3
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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