Molecule
ID:127827
General Information
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3
InChIKey
YFEDJMLMWJSRJJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1c[nH]c2c1cc(OC)cc2)CN
Isomeric Smiles
COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12
Calculated Properties
JChem
Acid pKa
15.313016
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.0016515
LogD (pH = 7.4)
-0.5793734
Log P
0.8533122
Molar Refractivity
67.6911
Polarizability
27.699076
Polar Surface Area
77.34
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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