Molecule

ID:18247

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₂
Molecular Mass
201.65008
Exact Mass
201.05565631
Charge
0
InChI
InChI=1S/C9H12ClNO2/c1-12-4-5-13-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,11H2,1H3
InChIKey
HZDNETPVJJWZNB-UHFFFAOYSA-N
Canonic Smiles
COCCOc1ccc(cc1N)Cl
Isomeric Smiles
c1(cc(ccc1OCCOC)Cl)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5397853
LogD (pH = 7.4)
1.543668
Log P
1.5437177
Molar Refractivity
53.0699
Polarizability
20.24992
Polar Surface Area
44.48
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