Molecule

ID:22573

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₃S
Molecular Mass
332.4173
Exact Mass
332.11946351
Charge
0
InChI
InChI=1S/C17H20N2O3S/c1-23(21,22)16-7-6-15(13-4-2-3-5-14(13)16)19-10-8-12(9-11-19)17(18)20/h2-7,12H,8-11H2,1H3,(H2,18,20)
InChIKey
BNOSSKYGNDIFCV-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCN(CC1)c1ccc(c2c1cccc2)S(=O)(=O)C
Isomeric Smiles
N1(CCC(CC1)C(=O)N)c1ccc(c2ccccc12)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
15.977468
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1735547
LogD (pH = 7.4)
1.1771964
Log P
1.177243
Molar Refractivity
91.1445
Polarizability
36.478065
Polar Surface Area
80.47
Rotatable Bonds
3
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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