Molecule

ID:37324

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClO₃
Molecular Mass
228.67212
Exact Mass
228.05532196
Charge
0
InChI
InChI=1S/C11H13ClO3/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey
MEECPFMWMVEMIX-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1C(=O)O)Cl
Isomeric Smiles
c1(cc(c(cc1)OCCCC)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.5200384
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4286993
LogD (pH = 7.4)
0.031797305
Log P
3.401101
Molar Refractivity
58.4558
Polarizability
22.602983
Polar Surface Area
46.53
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