Molecule

ID:64717

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₄S
Molecular Mass
258.29416
Exact Mass
258.06742794
Charge
0
InChI
InChI=1S/C10H14N2O4S/c1-10(2,3)16-9(15)12-8-11-5-6(17-8)4-7(13)14/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15)
InChIKey
HURLAKSDAZFWSW-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ncc(s1)CC(=O)O)OC(C)(C)C
Isomeric Smiles
s1c(cnc1NC(=O)OC(C)(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4089968
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.096745335
LogD (pH = 7.4)
-1.4071927
Log P
1.9974375
Molar Refractivity
62.1236
Polarizability
23.59766
Polar Surface Area
88.52
Rotatable Bonds
5
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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