Molecule

ID:77479

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃
Molecular Mass
197.23584
Exact Mass
197.09529737
Charge
0
InChI
InChI=1S/C12H11N3/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,1-2H3
InChIKey
BTXLPDNFEZIQBZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)n1nc(cc1C)C
Isomeric Smiles
N#Cc1ccc(cc1)n1c(cc(n1)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2447777
LogD (pH = 7.4)
2.2460754
Log P
2.246092
Molar Refractivity
59.8825
Polarizability
22.775377
Polar Surface Area
41.61
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
No Data Available
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Molecule Details
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References
Bioactivity
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