Molecule

ID:2091

General Information
Structure
Molecular Formula
C₁₅H₂₂N₂O₅S₂
Molecular Mass
374.47558
Exact Mass
374.09701381
Charge
0
InChI
InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1
InChIKey
CYYCSKFJEOSZTF-CYBMUJFWSA-N
Canonic Smiles
ONC(=O)[C@H]1N(CCCSC1(C)C)S(=O)(=O)c1ccc(cc1)OC
Isomeric Smiles
c1(ccc(cc1)OC)S(=O)(=O)N1[C@@H](C(SCCC1)(C)C)C(=O)NO
Calculated Properties
JChem
Acid pKa
8.69953
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.971029
LogD (pH = 7.4)
0.9501447
Log P
0.9713019
Molar Refractivity
92.9621
Polarizability
37.103413
Polar Surface Area
95.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.34
LOG S
-3.22
Solubility (Water)
2.24e-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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