Molecule

ID:61821

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClO₂
Molecular Mass
182.60368
Exact Mass
182.01345714
Charge
0
InChI
InChI=1S/C9H7ClO2/c1-6(11)9(12)7-3-2-4-8(10)5-7/h2-5H,1H3
InChIKey
OXRBHYVHVKOEQX-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)C(=O)C(=O)C
Isomeric Smiles
C(=O)(C(=O)C)c1cc(ccc1)Cl
Calculated Properties
JChem
Acid pKa
16.905018
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4241576
LogD (pH = 7.4)
2.4241576
Log P
2.4241576
Molar Refractivity
46.6116
Polarizability
17.86632
Polar Surface Area
34.14
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
References
Bioactivity
Navigation