Molecule

ID:82284

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₃S
Molecular Mass
274.2951
Exact Mass
274.04121319
Charge
0
InChI
InChI=1S/C13H10N2O3S/c1-9(16)10-5-6-12(11(8-10)15(17)18)19-13-4-2-3-7-14-13/h2-8H,1H3
InChIKey
FCOYEURPIOTRFX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Sc1ccccn1)C(=O)C
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C(=O)C)Sc1ncccc1)[O-]
Calculated Properties
JChem
Acid pKa
15.694111
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.0358567
LogD (pH = 7.4)
3.036405
Log P
3.036412
Molar Refractivity
74.6262
Polarizability
27.69188
Polar Surface Area
75.78
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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