Molecule

ID:106666

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₃S
Molecular Mass
295.39714
Exact Mass
295.12421454
Charge
0
InChI
InChI=1S/C15H21NO3S/c1-11(16-14(18)19-15(2,3)4)13(17)20-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)/t11-/m0/s1
InChIKey
UDOQCOOYMSAKSV-NSHDSACASA-N
Canonic Smiles
C[C@@H](C(=O)SCc1ccccc1)NC(=O)OC(C)(C)C
Isomeric Smiles
C[C@H](NC(=O)OC(C)(C)C)C(=O)SCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.6520605
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.434605
LogD (pH = 7.4)
3.4346046
Log P
3.434605
Molar Refractivity
81.0969
Polarizability
31.98098
Polar Surface Area
55.4
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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