Molecule

ID:26340

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₃S
Molecular Mass
332.4173
Exact Mass
332.11946351
Charge
0
InChI
InChI=1S/C17H20N2O3S/c1-5-22-17(21)13-11(4)14(23-15(13)18)16(20)19-12-7-6-9(2)8-10(12)3/h6-8H,5,18H2,1-4H3,(H,19,20)
InChIKey
RGIGVZONEAHWJZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc(c1C)C(=O)Nc1ccc(cc1C)C
Isomeric Smiles
c1(c(sc(c1C)C(=O)Nc1c(cc(cc1)C)C)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.992502
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.865631
LogD (pH = 7.4)
4.8656206
Log P
4.865631
Molar Refractivity
94.2392
Polarizability
34.333748
Polar Surface Area
81.42
Rotatable Bonds
5
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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