Molecule

ID:86037

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClO₃S
Molecular Mass
320.79062
Exact Mass
320.02739296
Charge
0
InChI
InChI=1S/C16H13ClO3S/c17-12-3-1-11(2-4-12)14(18)5-6-15-13(7-10-21-15)16-19-8-9-20-16/h1-7,10,16H,8-9H2
InChIKey
PTGGSRHFJQGPLB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)/C=C/c1sccc1C1OCCO1
Isomeric Smiles
s1c(c(C2OCCO2)cc1)/C=C/C(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
15.291498
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.3904057
LogD (pH = 7.4)
4.3904057
Log P
4.3904057
Molar Refractivity
83.9509
Polarizability
32.05661
Polar Surface Area
35.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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