Molecule

ID:44459

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂ClNO₂
Molecular Mass
295.80438
Exact Mass
295.13390663
Charge
0
InChI
InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H
InChIKey
ZMRUPTIKESYGQW-UHFFFAOYSA-N
Canonic Smiles
OC(COc1cccc2c1cccc2)CNC(C)C.Cl
Isomeric Smiles
c12c(OCC(CNC(C)C)O)cccc1cccc2.Cl
Calculated Properties
Provided by Enamine
CLogP
2.75
H Donor
2
Polar Surface Area
41.49
Rotatable Bonds
6
JChem
Polar Surface Area
41.49
H Donor
2
H Acceptors
3
Rotatable Bonds
6
Lipinski's Rule of Five
true
Log P
2.58
LogD (pH = 5.5)
-0.61
LogD (pH = 7.4)
0.36
Acid pKa
14.09
Molar Refractivity
76.83
Polarizability
31.69
LOG S
-3.70
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