Molecule

ID:3346

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₉NO₅S
Molecular Mass
393.58166
Exact Mass
393.25489435
Charge
0
InChI
InChI=1S/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(23,24)25-17-18(20)19(21)22/h18H,2-17,20H2,1H3,(H,21,22)/t18-/m0/s1
InChIKey
NKAIXQDVYXAWPS-SFHVURJKSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCS(=O)(=O)OC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@H](C(=O)O)COS(=O)(=O)CCCCCCCCCCCCCCCC
Calculated Properties
JChem
Acid pKa
1.5366435
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.859149
LogD (pH = 7.4)
2.8324883
Log P
2.8593051
Molar Refractivity
104.0029
Polarizability
42.647114
Polar Surface Area
106.69
Rotatable Bonds
19
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.21
LOG S
-5.94
Solubility (Water)
4.48e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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