Molecule

ID:129009

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₂
Molecular Mass
215.20806
Exact Mass
215.06947654
Charge
0
InChI
InChI=1S/C11H9N3O2/c15-6-7-5-10-8-3-1-2-4-9(8)12-11(16)14(10)13-7/h1-5,15H,6H2,(H,12,16)
InChIKey
XLUKOGNIEDDIMV-UHFFFAOYSA-N
Canonic Smiles
OCc1nn2c(c1)c1ccccc1[nH]c2=O
Isomeric Smiles
OCc1cc2c3ccccc3[nH]c(=O)n2n1
Calculated Properties
JChem
Acid pKa
10.6937275
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5939714
LogD (pH = 7.4)
0.59376425
Log P
0.593974
Molar Refractivity
59.3969
Polarizability
22.833975
Polar Surface Area
67.15
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation