Molecule

ID:1016

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₆S₃
Molecular Mass
404.48164
Exact Mass
404.01704924
Charge
0
InChI
InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)
InChIKey
NEDPPCHNEOMTJV-UHFFFAOYSA-N
Canonic Smiles
OS(=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NCS(=O)O
Isomeric Smiles
S(=O)(=O)(c1ccc(NCS(=O)O)cc1)c1ccc(NCS(=O)O)cc1
Calculated Properties
JChem
Acid pKa
-1.4567201
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-3.2571752
LogD (pH = 7.4)
-3.257101
Log P
-1.0329583
Molar Refractivity
96.9524
Polarizability
38.591267
Polar Surface Area
132.8
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.38
LOG S
-2.19
Solubility (Water)
2.63e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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