Molecule

ID:2369

General Information
Structure
Molecular Formula
C₁₇H₃₈NO₃S+
Molecular Mass
336.55352
Exact Mass
336.25724008
Charge
1
InChI
InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1
InChIKey
IZWSFJTYBVKZNK-UHFFFAOYSA-O
Canonic Smiles
CCCCCCCCCCCC[N+](CCCS(=O)(=O)O)(C)C
Isomeric Smiles
C(CC[N+](C)(C)CCCCCCCCCCCC)S(=O)(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
2.01
LogD (pH = 5.5)
2.01
Log P
-0.01
Rotatable Bonds
15
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-0.80
Polar Surface Area
54.37
Polarizability
41.88
Molar Refractivity
106.13
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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