Molecule

ID:62579

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-9-14-11-5-3-4-6-12(11)15(9)8-10(16)7-13(17)18-2/h3-6H,7-8H2,1-2H3
InChIKey
HZEBLBZWKBJFNC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)Cn1c(C)nc2c1cccc2
Isomeric Smiles
n1(c(nc2c1cccc2)C)CC(=O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
10.766998
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.040131
LogD (pH = 7.4)
1.6641479
Log P
1.4519762
Molar Refractivity
65.0548
Polarizability
26.448326
Polar Surface Area
61.19
Rotatable Bonds
5
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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