Molecule
ID:119889
General Information
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-3-18-13(16)10-7-15-11-5-4-8(17-2)6-9(11)12(10)14/h4-7H,3H2,1-2H3,(H2,14,15)
InChIKey
KWSSHDCTTIZJJQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1N)cc(cc2)OC
Isomeric Smiles
c1(c(c2c(nc1)ccc(c2)OC)N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1227764
LogD (pH = 7.4)
2.065605
Log P
2.1545882
Molar Refractivity
67.9168
Polarizability
26.854843
Polar Surface Area
74.44
Rotatable Bonds
4
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
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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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