Molecule

ID:119310

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₄S
Molecular Mass
335.41794
Exact Mass
335.11912916
Charge
0
InChI
InChI=1S/C17H21NO4S/c1-22-15(19)10-6-5-9-14-16(20)13(11-23-14)18-17(21)12-7-3-2-4-8-12/h2-4,7-9,13,16,20H,5-6,10-11H2,1H3,(H,18,21)/b14-9-/t13-,16+/m1/s1
InChIKey
VTJYJQFKNLLGNV-ZENWKWHOSA-N
Canonic Smiles
COC(=O)CCC/C=C/1\SC[C@H]([C@@H]1O)NC(=O)c1ccccc1
Isomeric Smiles
[C@H]1(NC(=O)c2ccccc2)[C@@H](/C(=C/CCCC(=O)OC)/SC1)O
Calculated Properties
JChem
Acid pKa
13.623547
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5527033
LogD (pH = 7.4)
1.5527035
Log P
1.5527037
Molar Refractivity
91.644
Polarizability
35.083755
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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