Molecule

ID:62764

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₃
Molecular Mass
282.29396
Exact Mass
282.10044232
Charge
0
InChI
InChI=1S/C16H14N2O3/c1-21-12-7-8-14-13(9-12)15(16(19)20)18(17-14)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,20)
InChIKey
XVIRQVACKUASTK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(C(=O)O)n(n2)Cc1ccccc1
Isomeric Smiles
c12c(n(nc1ccc(c2)OC)Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2548604
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6940337
LogD (pH = 7.4)
-0.5147006
Log P
2.9208188
Molar Refractivity
89.2491
Polarizability
30.855831
Polar Surface Area
64.35
Rotatable Bonds
4
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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