Molecule

ID:5252

General Information
Structure
MolImage
Molecular Formula
C₁₀H₂₂S
Molecular Mass
174.34668
Exact Mass
174.1442217
Charge
0
InChI
InChI=1S/C10H22S/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
InChIKey
VTXVGVNLYGSIAR-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCS
Isomeric Smiles
CCCCCCCCCCS
Calculated Properties
JChem
Acid pKa
10.200824
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
4.7240953
LogD (pH = 7.4)
4.7234664
Log P
4.7241035
Molar Refractivity
55.7695
Polarizability
22.248394
Polar Surface Area
0.0
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
6.24
LOG S
-4.75
Solubility (Water)
3.08e-03 g/l
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
References
Bioactivity
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