Molecule

ID:26489

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₅NO₂S
Molecular Mass
331.4723
Exact Mass
331.16060005
Charge
0
InChI
InChI=1S/C19H25NO2S/c1-6-12(4)14-7-9-15(10-8-14)16-13(5)23-18(20)17(16)19(21)22-11(2)3/h7-12H,6,20H2,1-5H3
InChIKey
VDLBELHYTBBCCX-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)c1c(C)sc(c1C(=O)OC(C)C)N)C
Isomeric Smiles
c1(c(sc(c1c1ccc(cc1)C(CC)C)C)N)C(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
18.501293
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.500282
LogD (pH = 7.4)
6.500282
Log P
6.500282
Molar Refractivity
97.2011
Polarizability
38.23769
Polar Surface Area
52.32
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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