Molecule

ID:117298

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O₂
Molecular Mass
239.22946
Exact Mass
239.06947654
Charge
0
InChI
InChI=1S/C13H9N3O2/c17-13(18)9-3-4-12-11(6-9)15-8-16(12)10-2-1-5-14-7-10/h1-8H,(H,17,18)
InChIKey
UQEJHZDRRFRWLG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)ncn2c1cccnc1
Isomeric Smiles
n1(cnc2c1ccc(C(=O)O)c2)c1cnccc1
Calculated Properties
JChem
Acid pKa
2.3152204
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.67222774
LogD (pH = 7.4)
-2.011953
Log P
-0.6850855
Molar Refractivity
75.0614
Polarizability
26.351648
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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