Molecule

ID:47082

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₂
Molecular Mass
255.74052
Exact Mass
255.1026065
Charge
0
InChI
InChI=1S/C13H17NO2.ClH/c1-10(15)11-2-4-12(5-3-11)16-13-6-8-14-9-7-13;/h2-5,13-14H,6-9H2,1H3;1H
InChIKey
BTOHHRWSBPZKJW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(cc1)OC1CCNCC1.Cl
Isomeric Smiles
C(=O)(c1ccc(OC2CCNCC2)cc1)C.Cl
Calculated Properties
JChem
Acid pKa
16.272482
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1818867
LogD (pH = 7.4)
-1.2584443
Log P
1.0169803
Molar Refractivity
63.0804
Polarizability
24.742887
Polar Surface Area
38.33
Rotatable Bonds
3
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