Molecule

ID:69752

General Information
Structure
Molecular Formula
C₈H₇ClO₃
Molecular Mass
186.59238
Exact Mass
186.00837176
Charge
0
InChI
InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
InChIKey
RWOLDZZTBNYTMS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1Cl)O
Isomeric Smiles
C(=O)(C(O)c1c(cccc1)Cl)O
Calculated Properties
JChem
Acid pKa
3.1525774
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8218304
LogD (pH = 7.4)
-1.9535382
Log P
1.4998803
Molar Refractivity
43.5086
Polarizability
17.101192
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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