Molecule

ID:80966

General Information
Structure
Molecular Formula
C₁₇H₁₅Cl₂NO₃S
Molecular Mass
384.2769
Exact Mass
383.01496971
Charge
0
InChI
InChI=1S/C17H15Cl2NO3S/c18-7-16(21)20-14-3-1-2-4-15(14)24-9-12-6-13(19)5-11-8-22-10-23-17(11)12/h1-6H,7-10H2,(H,20,21)
InChIKey
IANNOCKBDJSXHQ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccccc1SCc1cc(Cl)cc2c1OCOC2
Isomeric Smiles
N(c1ccccc1SCc1cc(cc2c1OCOC2)Cl)C(=O)CCl
Calculated Properties
JChem
Acid pKa
12.55484
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.2579384
LogD (pH = 7.4)
4.2579355
Log P
4.2579384
Molar Refractivity
98.7705
Polarizability
37.741306
Polar Surface Area
47.56
Rotatable Bonds
5
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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