Molecule

ID:76736

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄N₂O₄S
Molecular Mass
400.49126
Exact Mass
400.14567826
Charge
0
InChI
InChI=1S/C21H24N2O4S/c1-21(2,3)15-8-10-16(11-9-15)28(26,27)23-19(20(24)25)12-14-13-22-18-7-5-4-6-17(14)18/h4-11,13,19,22-23H,12H2,1-3H3,(H,24,25)
InChIKey
OFXQTTQOWIQPTN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)Cc1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1c2c(cccc2)c(c1)CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.3180094
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.9840884
LogD (pH = 7.4)
0.72718143
Log P
4.1498446
Molar Refractivity
108.0625
Polarizability
43.712173
Polar Surface Area
99.26
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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