Molecule

ID:79324

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClO₄
Molecular Mass
242.65564
Exact Mass
242.03458651
Charge
0
InChI
InChI=1S/C11H11ClO4/c1-15-8-5-3-7(4-6-9(13)14)10(12)11(8)16-2/h3-6H,1-2H3,(H,13,14)
InChIKey
JIPTVEJKXDVECY-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ccc(c1Cl)/C=C/C(=O)O
Isomeric Smiles
Clc1c(ccc(c1OC)OC)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.6004927
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.529906
LogD (pH = 7.4)
-0.91807914
Log P
2.4247885
Molar Refractivity
60.7911
Polarizability
23.200985
Polar Surface Area
55.76
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