Molecule

ID:26461

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₂S
Molecular Mass
303.41914
Exact Mass
303.12929992
Charge
0
InChI
InChI=1S/C17H21NO2S/c1-10(2)9-12-5-7-13(8-6-12)14-11(3)21-16(18)15(14)17(19)20-4/h5-8,10H,9,18H2,1-4H3
InChIKey
CDHIWXJSWNNNTI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)sc(c1c1ccc(cc1)CC(C)C)C
Isomeric Smiles
c1(c(sc(c1c1ccc(cc1)CC(C)C)C)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.516657
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.7268987
LogD (pH = 7.4)
5.7268987
Log P
5.7268987
Molar Refractivity
88.0337
Polarizability
34.549248
Polar Surface Area
52.32
Rotatable Bonds
5
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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