Molecule

ID:77455

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₂
Molecular Mass
227.21876
Exact Mass
227.06947654
Charge
0
InChI
InChI=1S/C12H9N3O2/c1-9-6-13-7-12(15-9)17-11-4-2-3-10(5-11)14-8-16/h2-7H,1H3
InChIKey
LCRVXXVLPQYITG-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cccc(c1)Oc1cncc(n1)C
Isomeric Smiles
N(=C=O)c1cc(ccc1)Oc1nc(cnc1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6735696
LogD (pH = 7.4)
1.6735715
Log P
1.6735715
Molar Refractivity
61.962
Polarizability
22.958326
Polar Surface Area
64.44
Rotatable Bonds
3
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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