Molecule

ID:2346

General Information
Structure
MolImage
Molecular Formula
C₇H₁₇NO₃S
Molecular Mass
195.27978
Exact Mass
195.09291441
Charge
0
InChI
InChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3
InChIKey
NNCRHRDBFDCWPA-UHFFFAOYSA-N
Canonic Smiles
CC[N+](CCCS(=O)(=O)[O-])(C)C
Isomeric Smiles
CC[N+](C)(C)CCCS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-0.8724181
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.5115077
LogD (pH = 7.4)
-2.5115075
Log P
-4.5351086
Molar Refractivity
59.0803
Polarizability
19.647589
Polar Surface Area
57.2
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.51
LOG S
-2.99
Solubility (Water)
2.54e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation