Molecule

ID:127242

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅ClN₂
Molecular Mass
246.7353
Exact Mass
246.09237617
Charge
0
InChI
InChI=1S/C14H15ClN2/c1-9-14(10-4-6-16-7-5-10)12-8-11(15)2-3-13(12)17-9/h2-4,8,16-17H,5-7H2,1H3
InChIKey
BPPGPYJBCVXILI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(C1=CCNCC1)c([nH]2)C
Isomeric Smiles
Clc1cc2c(cc1)[nH]c(C)c2C1=CCNCC1
Calculated Properties
JChem
Acid pKa
16.276197
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.31130007
LogD (pH = 7.4)
0.73810595
Log P
2.86974
Molar Refractivity
73.216
Polarizability
29.031305
Polar Surface Area
27.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation