Molecule

ID:111634

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO
Molecular Mass
239.74112
Exact Mass
239.10769188
Charge
0
InChI
InChI=1S/C13H17NO.ClH/c1-11(15)13(7-9-14-10-8-13)12-5-3-2-4-6-12;/h2-6,14H,7-10H2,1H3;1H
InChIKey
JYDHZOIDIWUHDB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C1(CCNCC1)c1ccccc1.Cl
Isomeric Smiles
Cl.CC(=O)C1(CCNCC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
18.52261
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.3009454
LogD (pH = 7.4)
-0.3925057
Log P
1.899676
Molar Refractivity
61.2224
Polarizability
24.104551
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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