Molecule

ID:7024

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClO
Molecular Mass
166.60428
Exact Mass
166.01854252
Charge
0
InChI
InChI=1S/C9H7ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
InChIKey
MEDSHTHCZIOVPU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)CCC2=O
Isomeric Smiles
c12c(ccc(c1)Cl)C(=O)CC2
Calculated Properties
JChem
Acid pKa
16.032518
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4406006
LogD (pH = 7.4)
2.4406006
Log P
2.4406006
Molar Refractivity
44.5305
Polarizability
17.043842
Polar Surface Area
17.07
Rotatable Bonds
0
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
References
Bioactivity
Navigation