Molecule

ID:119987

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₃
Molecular Mass
243.21816
Exact Mass
243.06439116
Charge
0
InChI
InChI=1S/C12H9N3O3/c1-15-11(16)8-5-13-9-4-6(12(17)18)2-3-7(9)10(8)14-15/h2-5,14H,1H3,(H,17,18)
InChIKey
YTLZJYQVDMEIIB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)ncc1c2[nH]n(c1=O)C
Isomeric Smiles
c12c([nH]n(c1=O)C)c1c(nc2)cc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.8946097
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.084142305
LogD (pH = 7.4)
-1.6305969
Log P
1.641757
Molar Refractivity
64.8332
Polarizability
24.371546
Polar Surface Area
82.53
Rotatable Bonds
1
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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