Molecule
ID:61830
General Information
Molecular Formula
C₁₇H₁₃N
Molecular Mass
231.29182
Exact Mass
231.10479942
Charge
0
InChI
InChI=1S/C17H13N/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15/h1-13H
InChIKey
MOSQXYPUMBJMRR-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)c1ccc(cn1)c1ccccc1
Isomeric Smiles
c1(ccc(cn1)c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.4233036
LogD (pH = 7.4)
4.435714
Log P
4.4358745
Molar Refractivity
73.8015
Polarizability
31.686686
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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