Molecule

ID:39256

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₄S
Molecular Mass
311.39654
Exact Mass
311.11912916
Charge
0
InChI
InChI=1S/C15H21NO4S/c1-10(21-11-8-6-5-7-9-11)12(13(17)18)16-14(19)20-15(2,3)4/h5-10,12H,1-4H3,(H,16,19)(H,17,18)/t10-,12-/m0/s1
InChIKey
CFYIQBZERDZIIX-JQWIXIFHSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H]([C@@H](Sc1ccccc1)C)C(=O)O
Isomeric Smiles
c1cccc(c1)S[C@H]([C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
3.9263134
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5372384
LogD (pH = 7.4)
-0.08221671
Log P
3.1175816
Molar Refractivity
82.0638
Polarizability
32.38403
Polar Surface Area
75.63
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
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Molecule Details
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References
Bioactivity
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