Molecule

ID:87899

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂
Molecular Mass
172.22638
Exact Mass
172.10004839
Charge
0
InChI
InChI=1S/C11H12N2/c1-2-9-3-5-10(6-4-9)11(13)7-8-12/h3-7H,2,13H2,1H3
InChIKey
AGVQRABGGDOKMX-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)/C(=C/C#N)/N
Isomeric Smiles
N/C(=C\C#N)/c1ccc(cc1)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9274819
LogD (pH = 7.4)
1.927958
Log P
1.9279641
Molar Refractivity
55.2312
Polarizability
20.280727
Polar Surface Area
49.81
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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