Molecule

ID:75433

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₄S
Molecular Mass
330.35836
Exact Mass
330.06742794
Charge
0
InChI
InChI=1S/C16H14N2O4S/c1-12-3-9-15(10-4-12)23(19,20)22-18-16(11-17)13-5-7-14(21-2)8-6-13/h3-10H,1-2H3
InChIKey
PCXUSBICWPJFTN-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=N\OS(=O)(=O)c1ccc(cc1)C)/c1ccc(cc1)OC
Isomeric Smiles
O(S(=O)(=O)c1ccc(cc1)C)/N=C(/c1ccc(cc1)OC)\C#N
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.8327909
LogD (pH = 7.4)
3.8327909
Log P
3.8327909
Molar Refractivity
85.4626
Polarizability
33.29109
Polar Surface Area
88.75
Rotatable Bonds
5
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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