Molecule

ID:115861

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O
Molecular Mass
215.25112
Exact Mass
215.10586205
Charge
0
InChI
InChI=1S/C12H13N3O/c1-8-2-4-9(5-3-8)11-14-12(16-15-11)10-6-13-7-10/h2-5,10,13H,6-7H2,1H3
InChIKey
WBJIHLXAXRQBNQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1noc(n1)C1CNC1
Isomeric Smiles
n1c(noc1C1CNC1)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8513822
LogD (pH = 7.4)
0.60572857
Log P
2.3244166
Molar Refractivity
72.4887
Polarizability
23.717342
Polar Surface Area
50.95
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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