Molecule

ID:31442

General Information
Structure
Molecular Formula
C₁₁H₁₁ClO₃
Molecular Mass
226.65624
Exact Mass
226.03967189
Charge
0
InChI
InChI=1S/C11H11ClO3/c1-7(12)11(13)8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6-7H,4-5H2,1H3
InChIKey
NJMIQSNDSHMLOH-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)c1ccc2c(c1)OCCO2)Cl
Isomeric Smiles
c1(C(=O)C(Cl)C)cc2c(OCCO2)cc1
Calculated Properties
JChem
Acid pKa
15.786042
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1501338
LogD (pH = 7.4)
2.1501338
Log P
2.1501338
Molar Refractivity
56.6653
Polarizability
22.083178
Polar Surface Area
35.53
Rotatable Bonds
2
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