Molecule

ID:120874

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O₂
Molecular Mass
268.73928
Exact Mass
268.09785547
Charge
0
InChI
InChI=1S/C13H16N2O2.ClH/c1-2-9-15-11-6-4-3-5-10(11)14-12(15)7-8-13(16)17;/h3-6H,2,7-9H2,1H3,(H,16,17);1H
InChIKey
SFCDJIAVPASPLU-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(CCC(=O)O)nc2c1cccc2.Cl
Isomeric Smiles
c1(nc2c(n1CCC)cccc2)CCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.5066104
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2372944
LogD (pH = 7.4)
-0.36952814
Log P
1.4133258
Molar Refractivity
64.4718
Polarizability
26.120415
Polar Surface Area
55.12
Rotatable Bonds
5
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