Molecule

ID:1971

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉NO₃S
Molecular Mass
221.31706
Exact Mass
221.10856447
Charge
0
InChI
InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
InChIKey
PJWWRFATQTVXHA-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)CCCNC1CCCCC1
Isomeric Smiles
OS(=O)(=O)CCCNC1CCCCC1
Calculated Properties
JChem
Acid pKa
-0.5311546
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5317827
LogD (pH = 7.4)
-0.5321348
Log P
-0.5317805
Molar Refractivity
55.2593
Polarizability
22.757488
Polar Surface Area
66.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.84
LOG S
-2.17
Solubility (Water)
1.51e+00 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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