Molecule
ID:87833
General Information
Molecular Formula
C₁₇H₁₃N
Molecular Mass
231.29182
Exact Mass
231.10479942
Charge
0
InChI
InChI=1S/C17H13N/c1-2-4-14(5-3-1)15-6-8-16(9-7-15)17-10-12-18-13-11-17/h1-13H
InChIKey
HJWMXGICVAFMLG-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)c1ccc(cc1)c1ccncc1
Isomeric Smiles
n1ccc(cc1)c1ccc(cc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.9281726
LogD (pH = 7.4)
4.048189
Log P
4.050024
Molar Refractivity
74.1735
Polarizability
31.678392
Polar Surface Area
12.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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