Molecule

ID:41450

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c1-6(12)11-8-5-3-2-4-7(8)9(10)13/h2-5H,1H3,(H2,10,13)(H,11,12)
InChIKey
WFKPHYKFAOXUTI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccccc1C(=O)N
Isomeric Smiles
c1(c(NC(=O)C)cccc1)C(=O)N
Calculated Properties
JChem
LogD (pH = 7.4)
0.71
LogD (pH = 5.5)
0.71
Log P
0.71
Rotatable Bonds
2
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
13.13
Polar Surface Area
72.19
Polarizability
17.90
Molar Refractivity
50.00
LOG S
-1.76
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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