Molecule

ID:2620

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClO₃
Molecular Mass
222.62448
Exact Mass
222.00837176
Charge
0
InChI
InChI=1S/C11H7ClO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
InChIKey
PJGGWIHXGHQXMM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1ccc(o1)C(=O)O
Isomeric Smiles
o1c(C(=O)O)ccc1c1ccccc1Cl
Calculated Properties
JChem
Acid pKa
3.1325114
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.52192277
LogD (pH = 7.4)
-0.5942328
Log P
2.8623466
Molar Refractivity
55.5236
Polarizability
22.368732
Polar Surface Area
50.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.5
LOG S
-3.54
Solubility (Water)
6.40e-02 g/l
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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