Molecule

ID:85640

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClO
Molecular Mass
210.6999
Exact Mass
210.08114278
Charge
0
InChI
InChI=1S/C12H15ClO/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h6-9,14H,1-5H2
InChIKey
XRUHXAQEOJDPEG-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1C1CCCCC1)Cl
Isomeric Smiles
Clc1ccc(c(c1)C1CCCCC1)O
Calculated Properties
JChem
Acid pKa
9.427545
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.3886633
LogD (pH = 7.4)
4.384681
Log P
4.3887143
Molar Refractivity
59.0353
Polarizability
23.02837
Polar Surface Area
20.23
Rotatable Bonds
1
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