Molecule

ID:26483

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₃S
Molecular Mass
305.39196
Exact Mass
305.10856447
Charge
0
InChI
InChI=1S/C16H19NO3S/c1-4-9-20-16(18)14-13(10(2)21-15(14)17)11-5-7-12(19-3)8-6-11/h5-8H,4,9,17H2,1-3H3
InChIKey
HYTOBRYCOKAAMV-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1c(N)sc(c1c1ccc(cc1)OC)C
Isomeric Smiles
c1(c(sc(c1c1ccc(cc1)OC)C)N)C(=O)OCCC
Calculated Properties
JChem
Acid pKa
18.511078
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.75898
LogD (pH = 7.4)
4.75898
Log P
4.75898
Molar Refractivity
84.9777
Polarizability
33.452385
Polar Surface Area
61.55
Rotatable Bonds
6
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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