Molecule
ID:81721
General Information
Molecular Formula
C₁₅H₁₇NO₃S
Molecular Mass
291.36538
Exact Mass
291.09291441
Charge
0
InChI
InChI=1S/C15H17NO3S/c1-8-6-12(18)16(14(8)19)10-7-11(15(3,4)5)20-13(10)9(2)17/h6-7H,1-5H3
InChIKey
SOSSYFHGBGQUMQ-UHFFFAOYSA-N
Canonic Smiles
CC1=CC(=O)N(C1=O)c1cc(sc1C(=O)C)C(C)(C)C
Isomeric Smiles
N1(c2c(sc(c2)C(C)(C)C)C(=O)C)C(=O)C=C(C1=O)C
Calculated Properties
JChem
Acid pKa
14.581157
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.789305
LogD (pH = 7.4)
2.7893066
Log P
2.7893066
Molar Refractivity
78.1255
Polarizability
29.562914
Polar Surface Area
54.45
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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