Molecule

ID:4219

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₈S₂
Molecular Mass
407.45914
Exact Mass
407.07085864
Charge
0
InChI
InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1
InChIKey
LZDZCEOFJWRJIA-GGASBGQWSA-N
Canonic Smiles
OC[C@H]1C[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
OC[C@H]1C[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
-3.4175625
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-2.8397288
LogD (pH = 7.4)
-2.839748
Log P
-1.9876566
Molar Refractivity
93.8195
Polarizability
38.007442
Polar Surface Area
156.88
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.02
LOG S
-2.33
Solubility (Water)
1.90e+00 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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