Molecule

ID:60641

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NS₃
Molecular Mass
279.44402
Exact Mass
279.02101242
Charge
0
InChI
InChI=1S/C13H13NS3/c1-7-4-5-8-9(6-7)14-13(2,3)11-10(8)12(15)17-16-11/h4-6,14H,1-3H3
InChIKey
MHACHPYJGFLKEU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)NC(c1c2c(=S)ss1)(C)C
Isomeric Smiles
c12c(ssc2=S)C(Nc2c1ccc(c2)C)(C)C
Calculated Properties
JChem
Acid pKa
17.296686
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.1700397
LogD (pH = 7.4)
4.1715302
Log P
4.1715493
Molar Refractivity
85.8502
Polarizability
32.324482
Polar Surface Area
12.03
Rotatable Bonds
0
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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