Molecule

ID:8644

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClO₃
Molecular Mass
216.66142
Exact Mass
216.05532196
Charge
0
InChI
InChI=1S/C10H13ClO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3
InChIKey
XXRUQNNAKXZSOS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCl)cc(c1OC)OC
Isomeric Smiles
c1(c(c(cc(c1)CCl)OC)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.087474
LogD (pH = 7.4)
2.087474
Log P
2.087474
Molar Refractivity
55.3145
Polarizability
21.57848
Polar Surface Area
27.69
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
References
Bioactivity
Navigation