Molecule

ID:60640

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NS₃
Molecular Mass
279.44402
Exact Mass
279.02101242
Charge
0
InChI
InChI=1S/C13H13NS3/c1-7-4-5-9-8(6-7)10-11(13(2,3)14-9)16-17-12(10)15/h4-6,14H,1-3H3
InChIKey
FQQSYGBRPKTQGF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c1c(=S)ssc1C(N2)(C)C
Isomeric Smiles
c12c(ssc2=S)C(Nc2c1cc(cc2)C)(C)C
Calculated Properties
JChem
Acid pKa
17.84671
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.1681128
LogD (pH = 7.4)
4.171506
Log P
4.1715493
Molar Refractivity
85.8502
Polarizability
32.32386
Polar Surface Area
12.03
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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