Molecule

ID:18320

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClO₂
Molecular Mass
198.64614
Exact Mass
198.04475727
Charge
0
InChI
InChI=1S/C10H11ClO2/c1-6-3-8(9(12)5-11)4-7(2)10(6)13/h3-4,13H,5H2,1-2H3
InChIKey
FKCAOMADEYRKQQ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1cc(C)c(c(c1)C)O
Isomeric Smiles
c1(cc(c(c(c1)C)O)C)C(=O)CCl
Calculated Properties
JChem
Acid pKa
8.4584675
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7910397
LogD (pH = 7.4)
2.7553487
Log P
2.7915146
Molar Refractivity
53.2773
Polarizability
20.036171
Polar Surface Area
37.3
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