Molecule

ID:86002

General Information
Structure
Molecular Formula
C₁₉H₁₃ClO₄S
Molecular Mass
372.82212
Exact Mass
372.02230758
Charge
0
InChI
InChI=1S/C19H13ClO4S/c1-23-19(22)18-15(10-11-25-18)17-9-7-14(24-17)6-8-16(21)12-2-4-13(20)5-3-12/h2-11H,1H3
InChIKey
KDOVFJRQMXHDTO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1c1ccc(o1)/C=C/C(=O)c1ccc(cc1)Cl
Isomeric Smiles
o1c(ccc1/C=C/C(=O)c1ccc(cc1)Cl)c1c(C(=O)OC)scc1
Calculated Properties
JChem
Acid pKa
14.956432
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.0382013
LogD (pH = 7.4)
5.0382013
Log P
5.0382013
Molar Refractivity
98.0016
Polarizability
38.13441
Polar Surface Area
56.51
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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