Molecule

ID:347

General Information
Structure
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Molecular Formula
C₁₄H₃₀O₄S
Molecular Mass
294.4506
Exact Mass
294.18648044
Charge
0
InChI
InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)
InChIKey
URLJMZWTXZTZRR-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCOS(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(OCCCCCCCCCCCCCC)O
Calculated Properties
JChem
Acid pKa
-1.4508551
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9296072
LogD (pH = 7.4)
2.9295957
Log P
5.3059945
Molar Refractivity
78.1367
Polarizability
31.836653
Polar Surface Area
63.6
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.59
LOG S
-5.05
Solubility (Water)
2.62e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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