Molecule

ID:15936

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NS₃
Molecular Mass
205.36394
Exact Mass
205.00536236
Charge
0
InChI
InChI=1S/C7H11NS3/c1-4-5-6(9)11-7(10-5)8(2)3/h4H2,1-3H3
InChIKey
DTQFTECKOIIGHA-UHFFFAOYSA-N
Canonic Smiles
CCc1sc(=[N+](C)C)sc1[S-]
Isomeric Smiles
c1(c(sc(=[N+](C)C)s1)[S-])CC
Calculated Properties
JChem
Acid pKa
6.8707213
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
1.3861698
LogD (pH = 7.4)
2.6537888
Log P
-0.29086706
Molar Refractivity
80.8878
Polarizability
23.202742
Polar Surface Area
3.01
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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