Molecule

ID:79077

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S
Molecular Mass
264.30028
Exact Mass
264.05686325
Charge
0
InChI
InChI=1S/C12H12N2O3S/c1-10(13-15)11-7-8-14(9-11)18(16,17)12-5-3-2-4-6-12/h2-9,15H,1H3
InChIKey
FWFDXRHPTWTMFF-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccn(c1)S(=O)(=O)c1ccccc1)\C
Isomeric Smiles
S(=O)(=O)(n1cc(/C(=N/O)/C)cc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.0382
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.549581
LogD (pH = 7.4)
1.5486367
Log P
1.5496312
Molar Refractivity
68.0616
Polarizability
26.86446
Polar Surface Area
71.66
Rotatable Bonds
2
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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