Molecule

ID:121421

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀ClNO₂
Molecular Mass
293.7885
Exact Mass
293.11825657
Charge
0
InChI
InChI=1S/C16H19NO2.ClH/c1-12(2)11-15(16-5-4-10-19-16)17-13-6-8-14(18-3)9-7-13;/h4-10,15,17H,1,11H2,2-3H3;1H
InChIKey
KTSSFELNEYEURB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(c1ccco1)CC(=C)C.Cl
Isomeric Smiles
c1(C(Nc2ccc(cc2)OC)CC(=C)C)occc1.Cl
Calculated Properties
JChem
Acid pKa
19.533852
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3815103
LogD (pH = 7.4)
3.3959248
Log P
3.3961117
Molar Refractivity
77.5884
Polarizability
29.411324
Polar Surface Area
34.4
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