Molecule

ID:33931

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁ClN₂O
Molecular Mass
316.82514
Exact Mass
316.13424098
Charge
0
InChI
InChI=1S/C18H20N2O.ClH/c1-21-16-7-5-14(6-8-16)9-11-19-13-15-3-2-4-18-17(15)10-12-20-18;/h2-8,10,12,19-20H,9,11,13H2,1H3;1H
InChIKey
PDCWQLODEBMFLQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCNCc1cccc2c1cc[nH]2.Cl
Isomeric Smiles
c12c([nH]cc1)cccc2CNCCc1ccc(cc1)OC.Cl
Calculated Properties
JChem
Acid pKa
16.341278
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.26230857
LogD (pH = 7.4)
0.8923527
Log P
3.4858196
Molar Refractivity
86.2233
Polarizability
34.71299
Polar Surface Area
37.05
Rotatable Bonds
6
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
暂无数据
点击上传数据
References
Bioactivity
Navigation