Molecule

ID:68670

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₃
Molecular Mass
186.59238
Exact Mass
186.00837176
Charge
0
InChI
InChI=1S/C8H7ClO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChIKey
IBANGHTVBPZCHF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)Cl)C(=O)O
Isomeric Smiles
C(=O)(c1c(cc(cc1)OC)Cl)O
Calculated Properties
JChem
Acid pKa
3.3758328
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.03346339
LogD (pH = 7.4)
-1.3316962
Log P
2.077202
Molar Refractivity
44.5822
Polarizability
17.15074
Polar Surface Area
46.53
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
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Molecule Details
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References
Bioactivity
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