Molecule

ID:30563

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O₂
Molecular Mass
239.22946
Exact Mass
239.06947654
Charge
0
InChI
InChI=1S/C13H9N3O2/c17-13(18)10-8-15-16-11(6-7-14-12(10)16)9-4-2-1-3-5-9/h1-8H,(H,17,18)
InChIKey
QHXFPNPRUFSDOL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnn2c1nccc2c1ccccc1
Isomeric Smiles
n12c(c(cn1)C(=O)O)nccc2c1ccccc1
Calculated Properties
Provided by Enamine
CLogP
2.50
H Donor
1
Polar Surface Area
67.49
Rotatable Bonds
2
JChem
Log P
1.88
LogD (pH = 7.4)
-1.51
LogD (pH = 5.5)
-0.15
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Polar Surface Area
67.49
Molar Refractivity
76
Polarizability
23.92
Acid pKa
3.47
Lipinski's Rule of Five
true
LOG S
-3.07
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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