Molecule

ID:129245

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄N₂O₄S
Molecular Mass
400.49126
Exact Mass
400.14567826
Charge
0
InChI
InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/t17-/m1/s1
InChIKey
YGYBFMRFXNDIPO-QGZVFWFLSA-N
Canonic Smiles
O=C1c2ccccc2S(=O)(=O)N1CCCCNC[C@H]1CCc2c(O1)cccc2
Isomeric Smiles
C1Cc2ccccc2O[C@H]1CNCCCCN1C(=O)c2ccccc2S1(=O)=O
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.11577406
LogD (pH = 7.4)
0.87938154
Log P
3.0736823
Molar Refractivity
107.6584
Polarizability
42.30194
Polar Surface Area
75.71
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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