Molecule

ID:34032

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₄
Molecular Mass
198.2239
Exact Mass
198.09054634
Charge
0
InChI
InChI=1S/C11H10N4/c1-8-6-9(2)15(14-8)11-10(7-12)4-3-5-13-11/h3-6H,1-2H3
InChIKey
HKEOEBRECSAQNE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1n1nc(cc1C)C
Isomeric Smiles
n1(nc(cc1C)C)c1c(C#N)cccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.622049
LogD (pH = 7.4)
1.6228666
Log P
1.6228771
Molar Refractivity
58.0391
Polarizability
21.200401
Polar Surface Area
54.5
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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