Molecule

ID:101905

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₄S
Molecular Mass
230.241
Exact Mass
230.03612781
Charge
0
InChI
InChI=1S/C8H10N2O4S/c1-9-15(13,14)6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3
InChIKey
KZWPBAASZYQWIV-UHFFFAOYSA-N
Canonic Smiles
CNS(=O)(=O)Cc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(Cc1ccc([N+](=O)[O-])cc1)NC
Calculated Properties
JChem
Acid pKa
10.8604
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5050714
LogD (pH = 7.4)
0.5049398
Log P
0.5050731
Molar Refractivity
54.0205
Polarizability
21.301046
Polar Surface Area
89.31
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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