Molecule

ID:62580

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-18-13(17)8-11(16)6-7-15-12-5-3-2-4-10(12)9-14-15/h2-5,9H,6-8H2,1H3
InChIKey
UFYZPWVXVACJGX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)CCn1ncc2c1cccc2
Isomeric Smiles
n1n(c2c(c1)cccc2)CCC(=O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
10.597381
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7360442
LogD (pH = 7.4)
1.7357856
Log P
1.5027279
Molar Refractivity
76.7374
Polarizability
26.522745
Polar Surface Area
61.19
Rotatable Bonds
6
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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