Molecule

ID:81791

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉NOS₂
Molecular Mass
245.40466
Exact Mass
245.09080623
Charge
0
InChI
InChI=1S/C11H19NOS2/c1-3-12(4-2)8-10(13)9-15-11-6-5-7-14-11/h5-7,10,13H,3-4,8-9H2,1-2H3
InChIKey
QDWKEXRGGFNXKG-UHFFFAOYSA-N
Canonic Smiles
CCN(CC(CSc1cccs1)O)CC
Isomeric Smiles
s1c(ccc1)SCC(CN(CC)CC)O
Calculated Properties
JChem
Acid pKa
14.462013
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9182596
LogD (pH = 7.4)
0.54039454
Log P
2.390141
Molar Refractivity
68.7646
Polarizability
27.073912
Polar Surface Area
23.47
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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