Molecule

ID:106383

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-7-5-12(16)18-11-6-9(3-4-10(7)11)15-13(17)8(2)14/h3-6,8H,14H2,1-2H3,(H,15,17)/t8-/m0/s1
InChIKey
IWSOXHMIRLSLKT-QMMMGPOBSA-N
Canonic Smiles
O=C([C@@H](N)C)Nc1ccc2c(c1)oc(=O)cc2C
Isomeric Smiles
C[C@H](N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
Calculated Properties
JChem
Acid pKa
13.057738
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5886494
LogD (pH = 7.4)
0.08003867
Log P
0.965099
Molar Refractivity
68.547195
Polarizability
25.794388
Polar Surface Area
81.42
Rotatable Bonds
2
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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