Molecule

ID:36867

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₄O₄S
Molecular Mass
334.35036
Exact Mass
334.07357595
Charge
0
InChI
InChI=1S/C14H14N4O4S/c1-9-10(2)17-22-14(9)18-23(20,21)12-5-3-11(4-6-12)16-13(19)7-8-15/h3-6,18H,7H2,1-2H3,(H,16,19)
InChIKey
OJRYIUWXXBRFTC-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C
Isomeric Smiles
C(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1c(c(C)no1)C)C#N
Calculated Properties
JChem
Acid pKa
5.62552
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.5401217
LogD (pH = 7.4)
-0.14305851
Log P
0.74742675
Molar Refractivity
83.4046
Polarizability
31.40887
Polar Surface Area
125.09
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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