Molecule
ID:121535
General Information
Molecular Formula
C₁₈H₁₂N₂O₃
Molecular Mass
304.29948
Exact Mass
304.08479225
Charge
0
InChI
InChI=1S/C18H12N2O3/c21-18-16(10-13-11-19-15-9-5-4-8-14(13)15)20(22)17(23-18)12-6-2-1-3-7-12/h1-11,19H/b16-10-
InChIKey
SQESNXUIHUOFFB-YBEGLDIGSA-N
Canonic Smiles
O=C1OC(=[N+](/C/1=C\c1c[nH]c2c1cccc2)[O-])c1ccccc1
Isomeric Smiles
[N+]1(=C(OC(=O)/C/1=C/c1c[nH]c2c1cccc2)c1ccccc1)[O-]
Calculated Properties
JChem
Acid pKa
15.510496
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6223805
LogD (pH = 7.4)
3.6223805
Log P
3.6223805
Molar Refractivity
88.3722
Polarizability
33.623497
Polar Surface Area
70.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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