Molecule

ID:6169

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉N₂O₅S
Molecular Mass
351.39746
Exact Mass
351.10146772
Charge
0
InChI
InChI=1S/C16H19N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14,23H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
InChIKey
MRSRGWPTGVFSFY-MBNYWOFBSA-N
Canonic Smiles
O[S]1[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H](C1(C)C)C(=O)O
Isomeric Smiles
O=C1N2[C@@H](C(=O)O)C(C)(C)[S]([C@@H]2[C@@H]1NC(=O)Cc1ccccc1)O
Calculated Properties
JChem
H Acceptors
0
H Donor
0
Molar Refractivity
87.0212
Polar Surface Area
106.94
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.75
LOG S
-1.75
Solubility (Water)
6.20e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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