Molecule

ID:7218

General Information
Structure
Molecular Formula
C₈H₇ClO₂
Molecular Mass
170.59298
Exact Mass
170.01345714
Charge
0
InChI
InChI=1S/C8H7ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
CSAPESWNZDOAFU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)O)C
Isomeric Smiles
C(=O)(c1c(ccc(c1)Cl)C)O
Calculated Properties
JChem
Acid pKa
3.7695968
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0167302
LogD (pH = 7.4)
-0.52778655
Log P
2.7482948
Molar Refractivity
43.1602
Polarizability
16.32476
Polar Surface Area
37.3
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
References
Bioactivity
Navigation