Molecule

ID:30445

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClNO₃
Molecular Mass
245.70264
Exact Mass
245.08187106
Charge
0
InChI
InChI=1S/C11H15NO3.ClH/c1-8(13)5-12-6-9-2-3-10-11(4-9)15-7-14-10;/h2-4,8,12-13H,5-7H2,1H3;1H
InChIKey
CHCZOFNWDLJWKG-UHFFFAOYSA-N
Canonic Smiles
CC(CNCc1ccc2c(c1)OCO2)O.Cl
Isomeric Smiles
c12c(OCO1)ccc(c2)CNCC(O)C.Cl
Calculated Properties
JChem
Acid pKa
15.296032
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1928039
LogD (pH = 7.4)
-0.7841994
Log P
0.8813011
Molar Refractivity
55.784
Polarizability
22.305183
Polar Surface Area
50.72
Rotatable Bonds
4
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