Molecule

ID:113859

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-7-3-4-9(8(2)5-7)14-11(16)6-10(15)13-12(14)17/h3-5H,6H2,1-2H3,(H,13,15,17)
InChIKey
ACDUXFLNNGLJKA-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=O)N(C(=O)N1)c1ccc(cc1C)C
Isomeric Smiles
N1(C(=O)NC(=O)CC1=O)c1c(cc(cc1)C)C
Calculated Properties
JChem
Acid pKa
3.6465764
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.18815203
LogD (pH = 7.4)
-1.4344184
Log P
1.6374342
Molar Refractivity
60.7315
Polarizability
23.01358
Polar Surface Area
66.48
Rotatable Bonds
1
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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