Molecule

ID:91601

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClO₃
Molecular Mass
222.62448
Exact Mass
222.00837176
Charge
0
InChI
InChI=1S/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
InChIKey
XIPQHWUSDHTXOO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1ccc(o1)C(=O)O
Isomeric Smiles
o1c(ccc1C(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.1395772
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5285063
LogD (pH = 7.4)
-0.5931336
Log P
2.8623466
Molar Refractivity
55.5236
Polarizability
22.35516
Polar Surface Area
50.44
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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