Molecule

ID:114292

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c1-14-11(15)7-6-10(13-14)8-2-4-9(12)5-3-8/h2-7H,12H2,1H3
InChIKey
PAPOUVTXLICLIG-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1ccc(=O)n(n1)C
Isomeric Smiles
n1n(c(=O)ccc1c1ccc(N)cc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7494373
LogD (pH = 7.4)
0.7545669
Log P
0.7546327
Molar Refractivity
60.3005
Polarizability
21.626516
Polar Surface Area
58.69
Rotatable Bonds
1
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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