Molecule

ID:72034

General Information
Structure
Molecular Formula
C₁₁H₁₁Cl₂NOS
Molecular Mass
276.18214
Exact Mass
274.99384034
Charge
0
InChI
InChI=1S/C11H10ClNOS.ClH/c1-14-9-4-2-8(3-5-9)10-7-15-11(6-12)13-10;/h2-5,7H,6H2,1H3;1H
InChIKey
TUXHJHBHIGZXKW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1csc(n1)CCl.Cl
Isomeric Smiles
n1c(csc1CCl)c1ccc(cc1)OC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.167833
LogD (pH = 7.4)
3.1678512
Log P
3.1678514
Molar Refractivity
61.6877
Polarizability
25.220215
Polar Surface Area
22.12
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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