Molecule

ID:89753

General Information
Structure
Loading...
Molecular Formula
C₇H₉N
Molecular Mass
107.15306
Exact Mass
107.07349929
Charge
0
InChI
InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3
InChIKey
OISVCGZHLKNMSJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(n1)C
Isomeric Smiles
n1c(cccc1C)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.96
LogD (pH = 5.5)
-0.01
Log P
1.02
Rotatable Bonds
0
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
6.54
Polar Surface Area
12.89
Polarizability
12.54
Molar Refractivity
33.08
LOG S
-0.49
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...