Molecule

ID:31267

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NS₂
Molecular Mass
221.34174
Exact Mass
221.03329136
Charge
0
InChI
InChI=1S/C11H11NS2/c1-2-10(13-6-1)11-8-4-7-14-9(8)3-5-12-11/h1-2,4,6-7,11-12H,3,5H2
InChIKey
FNAIZDXMURLVGG-UHFFFAOYSA-N
Canonic Smiles
c1csc(c1)C1NCCc2c1ccs2
Isomeric Smiles
c12C(c3sccc3)NCCc1scc2
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.70155257
LogD (pH = 7.4)
2.4359128
Log P
3.1814861
Molar Refractivity
60.7886
Polarizability
23.458029
Polar Surface Area
12.03
Rotatable Bonds
1
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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