Molecule

ID:77063

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₃
Molecular Mass
282.29396
Exact Mass
282.10044232
Charge
0
InChI
InChI=1S/C16H14N2O3/c1-2-21-14-6-4-3-5-11(14)15-17-12-8-7-10(16(19)20)9-13(12)18-15/h3-9H,2H2,1H3,(H,17,18)(H,19,20)
InChIKey
IGQRHHYXQQEJJA-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1c1nc2c([nH]1)ccc(c2)C(=O)O
Isomeric Smiles
[nH]1c2ccc(cc2nc1c1ccccc1OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2694337
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4353735
LogD (pH = 7.4)
-0.11712631
Log P
2.493932
Molar Refractivity
88.5381
Polarizability
31.606117
Polar Surface Area
75.21
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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