Molecule

ID:60913

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O
Molecular Mass
215.25112
Exact Mass
215.10586205
Charge
0
InChI
InChI=1S/C12H13N3O/c1-8-9(2)13-12(15-11(8)16)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,13,14,15,16)
InChIKey
AFPHLTGBRIZBFM-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(Nc2ccccc2)[nH]c(=O)c1C
Isomeric Smiles
[nH]1c(nc(c(c1=O)C)C)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
11.233003
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9936783
LogD (pH = 7.4)
1.9961494
Log P
1.9962382
Molar Refractivity
64.6577
Polarizability
23.4765
Polar Surface Area
53.49
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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