Molecule

ID:87043

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₅S
Molecular Mass
272.27768
Exact Mass
272.04669249
Charge
0
InChI
InChI=1S/C10H12N2O5S/c13-12(14)9-1-3-10(4-2-9)18(15,16)11-5-7-17-8-6-11/h1-4H,5-8H2
InChIKey
ORGHDHBPWCKATA-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1ccc(cc1)[N+](=O)[O-])N1CCOCC1
Isomeric Smiles
S(=O)(=O)(N1CCOCC1)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.74811244
LogD (pH = 7.4)
0.74811244
Log P
0.74811244
Molar Refractivity
63.4043
Polarizability
24.959
Polar Surface Area
89.75
Rotatable Bonds
2
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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