Molecule

ID:115349

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀ClNO₃S₂
Molecular Mass
351.8278
Exact Mass
350.97906287
Charge
0
InChI
InChI=1S/C15H10ClNO3S2/c16-10-3-1-9(2-4-10)12-8-22-15(17-12)21-7-11-5-6-13(20-11)14(18)19/h1-6,8H,7H2,(H,18,19)
InChIKey
UKRLPEZBJHQEMC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1csc(n1)SCc1ccc(o1)C(=O)O
Isomeric Smiles
n1c(scc1c1ccc(cc1)Cl)SCc1oc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.1162686
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3275003
LogD (pH = 7.4)
1.225001
Log P
4.6842446
Molar Refractivity
87.408
Polarizability
34.662056
Polar Surface Area
63.33
Rotatable Bonds
5
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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