Molecule

ID:53383

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉N₃O₃
Molecular Mass
279.25026
Exact Mass
279.06439116
Charge
0
InChI
InChI=1S/C15H9N3O3/c1-2-8-18-13-11(14(19)21-15(18)20)9-16-12(17-13)10-6-4-3-5-7-10/h1,3-7,9H,8H2
InChIKey
SDSMQRZMWSETPY-UHFFFAOYSA-N
Canonic Smiles
C#CCn1c(=O)oc(=O)c2c1nc(nc2)c1ccccc1
Isomeric Smiles
n1c(nc2c(c1)c(=O)oc(=O)n2CC#C)c1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.579602
LogD (pH = 7.4)
2.5796032
Log P
2.5796034
Molar Refractivity
84.9113
Polarizability
28.158318
Polar Surface Area
72.39
Rotatable Bonds
2
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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