Molecule

ID:70055

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₃
Molecular Mass
186.59238
Exact Mass
186.00837176
Charge
0
InChI
InChI=1S/C8H7ClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
HULDRQRKKXRXBI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(=O)O)Cl
Isomeric Smiles
C(=O)(c1c(ccc(c1)Cl)OC)O
Calculated Properties
JChem
Acid pKa
3.526818
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.1113245
LogD (pH = 7.4)
-1.2899996
Log P
2.077202
Molar Refractivity
44.5822
Polarizability
17.126808
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
No Data Available
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Molecule Details
References
Bioactivity
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