Molecule

ID:102555

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₇S
Molecular Mass
306.29236
Exact Mass
306.0521718
Charge
0
InChI
InChI=1S/C10H12N2O3.H2O4S/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15;1-5(2,3)4/h1-4,8H,5,11-12H2,(H,14,15);(H2,1,2,3,4)
InChIKey
KAXRWMOLNJZCEW-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.OC(=O)C(CC(=O)c1ccccc1N)N
Isomeric Smiles
NC(CC(=O)c1ccccc1N)C(=O)O.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
1.1930897
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.9095553
LogD (pH = 7.4)
-1.9180446
Log P
-1.9081919
Molar Refractivity
55.0502
Polarizability
20.958498
Polar Surface Area
106.41
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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