Molecule

ID:58405

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClO₃
Molecular Mass
222.62448
Exact Mass
222.00837176
Charge
0
InChI
InChI=1S/C11H7ClO3/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13H,(H,14,15)
InChIKey
XRWGZDGUXYNIOS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(Cl)c2c(c1O)cccc2
Isomeric Smiles
c1ccc2c(c1)c(c(cc2Cl)C(=O)O)O
Calculated Properties
JChem
Acid pKa
2.5024297
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.68465763
LogD (pH = 7.4)
0.05951722
Log P
3.5707848
Molar Refractivity
56.5501
Polarizability
22.64013
Polar Surface Area
57.53
Rotatable Bonds
1
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
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References
Bioactivity
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