Molecule

ID:73365

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c13-9-5-4-6-10-11(9)14-12(15(10)16)7-2-1-3-8-12/h4-6H,1-3,7-8,13H2
InChIKey
ZONRWCNYSIYWPQ-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc2=[N+](C3(N=c12)CCCCC3)[O-]
Isomeric Smiles
N1=c2c(=[N+](C31CCCCC3)[O-])cccc2N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9877437
LogD (pH = 7.4)
1.999182
Log P
1.9993298
Molar Refractivity
66.6096
Polarizability
23.238676
Polar Surface Area
67.13
Rotatable Bonds
0
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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