Molecule

ID:35825

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-3-16-11-6-5-9(7-12(11)17-4-2)10-8-13(14)18-15-10/h5-8H,3-4,14H2,1-2H3
InChIKey
HQBBWDLMICKBSH-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1OCC)c1noc(c1)N
Isomeric Smiles
c1c(noc1N)c1cc(c(cc1)OCC)OCC
Calculated Properties
JChem
Acid pKa
15.771443
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.029402
LogD (pH = 7.4)
2.029504
Log P
2.0295053
Molar Refractivity
68.6415
Polarizability
27.111813
Polar Surface Area
70.51
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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