Molecule

ID:46255

General Information
Structure
Molecular Formula
C₁₆H₂₄ClNO₃
Molecular Mass
313.81966
Exact Mass
313.14447131
Charge
0
InChI
InChI=1S/C16H23NO3.ClH/c1-2-19-16(18)14-5-3-4-6-15(14)20-12-9-13-7-10-17-11-8-13;/h3-6,13,17H,2,7-12H2,1H3;1H
InChIKey
SYGMUASWPUIQKE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccccc1OCCC1CCNCC1.Cl
Isomeric Smiles
c1(C(=O)OCC)c(OCCC2CCNCC2)cccc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5847524
LogD (pH = 7.4)
-0.12836243
Log P
2.6468334
Molar Refractivity
78.9475
Polarizability
30.95404
Polar Surface Area
47.56
Rotatable Bonds
7
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