Molecule
ID:122042
General Information
Molecular Formula
C₁₁H₈N₂O₃
Molecular Mass
216.19282
Exact Mass
216.05349213
Charge
0
InChI
InChI=1S/C11H8N2O3/c14-9-6-7-13(12-10(9)11(15)16)8-4-2-1-3-5-8/h1-7H,(H,15,16)
InChIKey
GNPMPJJBVVFDGP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn(ccc1=O)c1ccccc1
Isomeric Smiles
n1c(c(=O)ccn1c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4098992
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.27069393
LogD (pH = 7.4)
-1.051593
Log P
2.3487995
Molar Refractivity
67.2428
Polarizability
21.0507
Polar Surface Area
69.97
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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