Molecule

ID:43948

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅NO₄S
Molecular Mass
387.4925
Exact Mass
387.15042929
Charge
0
InChI
InChI=1S/C21H25NO4S/c23-21(26-16-17-10-4-1-5-11-17)22-20(18-12-6-2-7-13-18)27(24,25)19-14-8-3-9-15-19/h1,3-5,8-11,14-15,18,20H,2,6-7,12-13,16H2,(H,22,23)
InChIKey
QRMXSYCHKOEBFE-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(S(=O)(=O)c1ccccc1)C1CCCCC1)OCc1ccccc1
Isomeric Smiles
S(=O)(=O)(C(NC(=O)OCc1ccccc1)C1CCCCC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.81531
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.7326655
LogD (pH = 7.4)
4.732664
Log P
4.7326655
Molar Refractivity
104.0736
Polarizability
41.801235
Polar Surface Area
72.47
Rotatable Bonds
7
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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