Molecule

ID:86142

General Information
Structure
Molecular Formula
C₁₉H₂₀N₂O₃S
Molecular Mass
356.4387
Exact Mass
356.11946351
Charge
0
InChI
InChI=1S/C19H20N2O3S/c22-18(14-25-17-7-4-10-21(24)13-17)20-11-8-16(9-12-20)19(23)15-5-2-1-3-6-15/h1-7,10,13,16H,8-9,11-12,14H2
InChIKey
HBKOAFZQGPJSQM-UHFFFAOYSA-N
Canonic Smiles
[O-][n+]1cccc(c1)SCC(=O)N1CCC(CC1)C(=O)c1ccccc1
Isomeric Smiles
[n+]1(cccc(c1)SCC(=O)N1CCC(C(=O)c2ccccc2)CC1)[O-]
Calculated Properties
JChem
Acid pKa
16.317905
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7580374
LogD (pH = 7.4)
0.75804216
Log P
0.7580422
Molar Refractivity
100.3963
Polarizability
37.80418
Polar Surface Area
62.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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