Molecule

ID:41942

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₃
Molecular Mass
247.29452
Exact Mass
247.11094743
Charge
0
InChI
InChI=1S/C16H13N3/c1-12-3-4-13(2)19(12)16-7-5-14(6-8-16)9-15(10-17)11-18/h3-9H,1-2H3
InChIKey
SQSNNYNMFMHDSC-UHFFFAOYSA-N
Canonic Smiles
N#CC(=Cc1ccc(cc1)n1c(C)ccc1C)C#N
Isomeric Smiles
n1(c(ccc1C)C)c1ccc(C=C(C#N)C#N)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1293
LogD (pH = 7.4)
3.1293
Log P
3.1293
Molar Refractivity
87.1446
Polarizability
28.74161
Polar Surface Area
52.51
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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