Molecule

ID:23822

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-13(2,3)18-12(16)15-6-5-9-7-10(17-4)8-14-11(9)15/h5-8H,1-4H3
InChIKey
VHFWDIPVJZAJHB-UHFFFAOYSA-N
Canonic Smiles
COc1cnc2c(c1)ccn2C(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc2c(c1)ccn2C(=O)OC(C)(C)C)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0571826
LogD (pH = 7.4)
2.0571861
Log P
2.0571861
Molar Refractivity
66.1029
Polarizability
26.448723
Polar Surface Area
53.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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