Molecule

ID:11084

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃
Molecular Mass
258.27256
Exact Mass
258.10044232
Charge
0
InChI
InChI=1S/C14H14N2O3/c1-9(17)8-12-13(14(18)19)10(2)15-16(12)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,18,19)
InChIKey
JVYLAXJJWDRRNW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cc1n(nc(c1C(=O)O)C)c1ccccc1
Isomeric Smiles
c1(n(nc(c1C(=O)O)C)c1ccccc1)CC(=O)C
Calculated Properties
JChem
Acid pKa
3.2057798
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.569929
LogD (pH = 7.4)
-1.7151333
Log P
1.6026486
Molar Refractivity
71.0036
Polarizability
27.099756
Polar Surface Area
72.19
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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