Molecule

ID:28430

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₃
Molecular Mass
186.59238
Exact Mass
186.00837176
Charge
0
InChI
InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
SODPIMGUZLOIPE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(COc1ccc(Cl)cc1)O
Calculated Properties
JChem
Acid pKa
3.139545
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.43626773
LogD (pH = 7.4)
-1.5578827
Log P
1.8976026
Molar Refractivity
43.4106
Polarizability
17.148691
Polar Surface Area
46.53
Rotatable Bonds
3
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