Molecule

ID:119581

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₄S
Molecular Mass
332.37424
Exact Mass
332.083078
Charge
0
InChI
InChI=1S/C16H16N2O4S/c1-9-8-23-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/t12-,15-/m1/s1
InChIKey
CIPQGGYPCPIDBB-IUODEOHRSA-N
Canonic Smiles
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C
Isomeric Smiles
N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)O)C)NC(=O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.741353
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8158156
LogD (pH = 7.4)
-2.3453085
Log P
0.9430373
Molar Refractivity
85.9779
Polarizability
33.09861
Polar Surface Area
86.71
Rotatable Bonds
4
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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