Molecule

ID:121092

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₂O₃
Molecular Mass
280.27808
Exact Mass
280.08479225
Charge
0
InChI
InChI=1S/C16H12N2O3/c19-16(20)14-10-17-18-15(14)11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-10H,(H,17,18)(H,19,20)
InChIKey
AQHZPWDDTYWQTG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]nc1c1ccc(cc1)Oc1ccccc1
Isomeric Smiles
c1(c(n[nH]c1)c1ccc(Oc2ccccc2)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3853285
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3509432
LogD (pH = 7.4)
0.057804316
Log P
3.4683757
Molar Refractivity
78.0066
Polarizability
30.743736
Polar Surface Area
75.21
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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