Molecule

ID:100984

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃N
Molecular Mass
231.29182
Exact Mass
231.10479942
Charge
0
InChI
InChI=1S/C17H13N/c1-2-7-14(8-3-1)13-18-17-12-6-10-15-9-4-5-11-16(15)17/h1-13H/b18-13-
InChIKey
NQPYSYDZNCHIQY-AQTBWJFISA-N
Canonic Smiles
c1ccc(cc1)/C=N\c1cccc2c1cccc2
Isomeric Smiles
N(=C\c1ccccc1)\c1c2c(ccc1)cccc2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.8368015
LogD (pH = 7.4)
4.8369813
Log P
4.8369837
Molar Refractivity
77.8378
Polarizability
30.185335
Polar Surface Area
12.36
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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