Molecule

ID:77326

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₄S
Molecular Mass
272.32074
Exact Mass
272.083078
Charge
0
InChI
InChI=1S/C11H16N2O4S/c1-11(2,3)17-10(16)13-8(9(14)15)4-7-5-18-6-12-7/h5-6,8H,4H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1
InChIKey
RVXBTZJECMMZSB-QMMMGPOBSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ncsc1
Isomeric Smiles
N([C@@H](Cc1cscn1)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.9254825
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.37787187
LogD (pH = 7.4)
-1.970684
Log P
1.1017727
Molar Refractivity
64.6199
Polarizability
25.41267
Polar Surface Area
88.52
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
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