Molecule

ID:117167

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃
Molecular Mass
244.24598
Exact Mass
244.08479225
Charge
0
InChI
InChI=1S/C13H12N2O3/c16-12(15-6-8(7-15)13(17)18)10-5-14-11-4-2-1-3-9(10)11/h1-5,8,14H,6-7H2,(H,17,18)
InChIKey
KXENIKRXJHZJTC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C1)C(=O)c1c[nH]c2c1cccc2
Isomeric Smiles
c1(C(=O)N2CC(C2)C(=O)O)c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
4.1940126
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.45856693
LogD (pH = 7.4)
-2.1717348
Log P
0.86578846
Molar Refractivity
64.8882
Polarizability
25.522789
Polar Surface Area
73.4
Rotatable Bonds
2
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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