Molecule

ID:30065

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈ClNO₃
Molecular Mass
247.71852
Exact Mass
247.09752112
Charge
0
InChI
InChI=1S/C11H15NO2.ClH.H2O/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7;;/h5-7,12-13H,3-4H2,1-2H3;1H;1H2
InChIKey
FIKVMEMBNSCTAS-UHFFFAOYSA-N
Canonic Smiles
COc1cc2C(C)NCCc2cc1O.O.Cl
Isomeric Smiles
c12cc(c(cc1CCNC2C)O)OC.O.Cl
Calculated Properties
JChem
Acid pKa
10.097057
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.580785
LogD (pH = 7.4)
-0.24950963
Log P
1.137235
Molar Refractivity
55.4785
Polarizability
21.529408
Polar Surface Area
41.49
Rotatable Bonds
1
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