Molecule

ID:35945

General Information
Structure
Molecular Formula
C₁₂H₁₁ClO₃
Molecular Mass
238.66694
Exact Mass
238.03967189
Charge
0
InChI
InChI=1S/C12H11ClO3/c1-2-15-9-3-4-11-10(6-9)8(7-13)5-12(14)16-11/h3-6H,2,7H2,1H3
InChIKey
QYPQQESJVUOZBT-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)c(CCl)cc(=O)o2
Isomeric Smiles
c1(ccc2c(c1)c(cc(=O)o2)CCl)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3557117
LogD (pH = 7.4)
2.3557117
Log P
2.3557117
Molar Refractivity
61.8681
Polarizability
23.745882
Polar Surface Area
35.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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