Molecule

ID:38870

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O₅S
Molecular Mass
264.29874
Exact Mass
264.07799262
Charge
0
InChI
InChI=1S/C9H16N2O5S/c1-9(2,3)16-8(15)11-5(6(12)13)4-17-7(10)14/h5H,4H2,1-3H3,(H2,10,14)(H,11,15)(H,12,13)/t5-/m0/s1
InChIKey
BWJPXXUOWCCOAH-YFKPBYRVSA-N
Canonic Smiles
NC(=O)SC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
[C@H](CSC(=O)N)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.6301663
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.3972484
LogD (pH = 7.4)
-2.8632734
Log P
0.46900007
Molar Refractivity
61.2411
Polarizability
24.23741
Polar Surface Area
118.72
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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