Molecule

ID:5911

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₆N₂O₄S
Molecular Mass
354.46434
Exact Mass
354.16132832
Charge
0
InChI
InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChIKey
QTGNVZPFJQOWFL-XJKSGUPXSA-N
Canonic Smiles
NCCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(cc1)OC
Isomeric Smiles
c1c(ccc(c1)S(=O)(=O)C[C@H]1[C@H](C(=O)NCCN)CCCC1)OC
Calculated Properties
JChem
Acid pKa
14.958259
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.0675383
LogD (pH = 7.4)
-0.607795
Log P
0.7648497
Molar Refractivity
93.0954
Polarizability
37.423424
Polar Surface Area
98.49
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.96
LOG S
-3.05
Solubility (Water)
3.15e-01 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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