Molecule

ID:66397

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₃S
Molecular Mass
301.3602
Exact Mass
301.07726435
Charge
0
InChI
InChI=1S/C16H15NO3S/c1-12-7-9-15(10-8-12)21(18,19)16(17-2)13-5-4-6-14(11-13)20-3/h4-11,16H,1,3H3
InChIKey
INJOLCGALKIREA-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C(S(=O)(=O)c1ccc(cc1)C)[N+]#[C-]
Isomeric Smiles
C(c1cc(ccc1)OC)(S(=O)(=O)c1ccc(C)cc1)[N+]#[C-]
Calculated Properties
JChem
Acid pKa
13.241806
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3173952
LogD (pH = 7.4)
1.3173946
Log P
1.3173952
Molar Refractivity
90.3032
Polarizability
32.338562
Polar Surface Area
47.73
Rotatable Bonds
4
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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