Molecule
ID:123819
General Information
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-13-9-5-3-8(4-6-11(15)16)7-10(9)14(2)12(13)17/h3-7H,1-2H3,(H,15,16)/b6-4+
InChIKey
DWYDESNFHJFVIZ-GQCTYLIASA-N
Canonic Smiles
OC(=O)/C=C/c1ccc2c(c1)n(C)c(=O)n2C
Isomeric Smiles
c1(=O)n(c2c(n1C)ccc(c2)/C=C/C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9412315
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.16773137
LogD (pH = 7.4)
-1.7935535
Log P
1.3982486
Molar Refractivity
63.2285
Polarizability
23.338823
Polar Surface Area
60.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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