Molecule

ID:7995

General Information
Structure
Molecular Formula
C₁₃H₁₃N
Molecular Mass
183.24902
Exact Mass
183.10479942
Charge
0
InChI
InChI=1S/C13H13N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10,14H2
InChIKey
RMSPOVPGDBDYKH-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)c1ccccc1
Isomeric Smiles
c1c(ccc(c1)CN)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.24046376
LogD (pH = 7.4)
0.7081623
Log P
2.7462397
Molar Refractivity
59.6676
Polarizability
24.866837
Polar Surface Area
26.02
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
References
Bioactivity
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