Molecule

ID:15223

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₃
Molecular Mass
243.21816
Exact Mass
243.06439116
Charge
0
InChI
InChI=1S/C12H9N3O3/c16-9(17)5-13-12-11-10(14-6-15-12)7-3-1-2-4-8(7)18-11/h1-4,6H,5H2,(H,16,17)(H,13,14,15)
InChIKey
PZLTURSFHDSGSO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNc1ncnc2c1oc1c2cccc1
Isomeric Smiles
c12c3c(oc1c(ncn2)NCC(=O)O)cccc3
Calculated Properties
JChem
Acid pKa
4.396961
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.023376022
LogD (pH = 7.4)
-1.7323412
Log P
1.1588061
Molar Refractivity
64.111
Polarizability
25.777006
Polar Surface Area
88.25
Rotatable Bonds
3
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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