Molecule

ID:51294

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NS
Molecular Mass
191.29262
Exact Mass
191.07687042
Charge
0
InChI
InChI=1S/C11H13NS/c1-2-6-10-9(5-1)12-11(13-10)7-3-4-8-11/h1-2,5-6,12H,3-4,7-8H2
InChIKey
VOYZBGVSNIQACE-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)SC1(N2)CCCC1
Isomeric Smiles
C12(Nc3c(S1)cccc3)CCCC2
Calculated Properties
JChem
Acid pKa
15.03682
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9888747
LogD (pH = 7.4)
2.9890964
Log P
2.9890993
Molar Refractivity
58.9983
Polarizability
22.279613
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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