Molecule

ID:73573

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅NO₂S
Molecular Mass
321.3929
Exact Mass
321.08234973
Charge
0
InChI
InChI=1S/C19H15NO2S/c1-14-7-11-18(12-8-14)23(21,22)19(20-2)17-10-9-15-5-3-4-6-16(15)13-17/h3-13,19H,1H3
InChIKey
RHYRPXMKRMBYNK-UHFFFAOYSA-N
Canonic Smiles
[C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc2c(c1)cccc2
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)C(c1cc2ccccc2cc1)[N+]#[C-]
Calculated Properties
JChem
Acid pKa
12.753139
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.464543
LogD (pH = 7.4)
2.4645412
Log P
2.464543
Molar Refractivity
100.2902
Polarizability
37.36825
Polar Surface Area
38.5
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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