Molecule

ID:31541

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₅S
Molecular Mass
234.2297
Exact Mass
234.03104243
Charge
0
InChI
InChI=1S/C7H10N2O5S/c1-4-7(5(2)14-9-4)15(12,13)8-3-6(10)11/h8H,3H2,1-2H3,(H,10,11)
InChIKey
ABSWQWNBMXYAMR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNS(=O)(=O)c1c(C)noc1C
Isomeric Smiles
S(=O)(=O)(c1c(onc1C)C)NCC(=O)O
Calculated Properties
JChem
Acid pKa
2.978415
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.50753
LogD (pH = 7.4)
-4.5403576
Log P
-1.0235871
Molar Refractivity
50.3804
Polarizability
19.655468
Polar Surface Area
109.5
Rotatable Bonds
3
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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