Molecule

ID:108348

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀N₂O₇S
Molecular Mass
372.3935
Exact Mass
372.09912199
Charge
0
InChI
InChI=1S/C9H10O4.C6H6.H4N2O3S/c1-12-7-3-6(9(10)11)4-8(5-7)13-2;1-2-4-6-5-3-1;1-2-6(3,4)5/h3-5H,1-2H3,(H,10,11);1-6H;2H,1H2,(H,3,4,5)
InChIKey
VGESNJRLMZPMNI-UHFFFAOYSA-N
Canonic Smiles
c1ccccc1.NNS(=O)(=O)O.COc1cc(OC)cc(c1)C(=O)O
Isomeric Smiles
NNS(=O)(=O)O.c1ccccc1.COc1cc(cc(OC)c1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6038222
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.57618445
LogD (pH = 7.4)
-2.0262158
Log P
1.3154862
Molar Refractivity
46.2406
Polarizability
17.74236
Polar Surface Area
55.76
Rotatable Bonds
3
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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