Molecule

ID:35773

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₃
Molecular Mass
282.29396
Exact Mass
282.10044232
Charge
0
InChI
InChI=1S/C16H14N2O3/c1-10-17-12-9-11(16(19)20)7-8-13(12)18(10)14-5-3-4-6-15(14)21-2/h3-9H,1-2H3,(H,19,20)
InChIKey
MMRHIBCEUIBLEM-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1n1c(C)nc2c1ccc(c2)C(=O)O
Isomeric Smiles
n1(c(nc2c1ccc(C(=O)O)c2)C)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
2.3273008
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.39405093
LogD (pH = 7.4)
-0.72715104
Log P
0.49183303
Molar Refractivity
88.1222
Polarizability
31.532532
Polar Surface Area
64.35
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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