Molecule

ID:5657

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₅S
Molecular Mass
350.38952
Exact Mass
350.09364269
Charge
0
InChI
InChI=1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)
InChIKey
QQDWEVONJRXVDB-UHFFFAOYSA-N
Canonic Smiles
OCCN(S(=O)(=O)c1ccc(cc1)c1ccccc1)CC(=O)NO
Isomeric Smiles
C(=O)(CN(CCO)S(=O)(=O)c1ccc(cc1)c1ccccc1)NO
Calculated Properties
JChem
Acid pKa
8.742817
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.65136397
LogD (pH = 7.4)
0.6324164
Log P
0.65161103
Molar Refractivity
89.1092
Polarizability
36.372757
Polar Surface Area
106.94
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.84
LOG S
-3.68
Solubility (Water)
7.27e-02 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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