Molecule

ID:88499

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N
Molecular Mass
181.23314
Exact Mass
181.08914936
Charge
0
InChI
InChI=1S/C13H11N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-11H
InChIKey
QKHRGPYNTXRMSL-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)/C=C/c1ccncc1
Isomeric Smiles
n1ccc(cc1)/C=C/c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9126964
LogD (pH = 7.4)
3.092384
Log P
3.0954144
Molar Refractivity
59.3559
Polarizability
22.704023
Polar Surface Area
12.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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