Molecule

ID:31316

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₂
Molecular Mass
267.28262
Exact Mass
267.10077667
Charge
0
InChI
InChI=1S/C15H13N3O2/c1-9-12(8-18(2)17-9)14-7-11(15(19)20)10-5-3-4-6-13(10)16-14/h3-8H,1-2H3,(H,19,20)
InChIKey
DZYONTRWZUBEEH-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c(c1)c1nc2ccccc2c(c1)C(=O)O)C
Isomeric Smiles
c1(c2nc3c(c(c2)C(=O)O)cccc3)c(nn(c1)C)C
Calculated Properties
JChem
Acid pKa
3.590619
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.44604662
LogD (pH = 7.4)
-0.97595245
Log P
2.1733758
Molar Refractivity
85.4946
Polarizability
30.579945
Polar Surface Area
68.01
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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