Molecule

ID:40394

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂
Molecular Mass
172.22638
Exact Mass
172.10004839
Charge
0
InChI
InChI=1S/C11H12N2/c1-13(2)9-11(8-12)10-6-4-3-5-7-10/h3-7,9H,1-2H3/b11-9+
InChIKey
VDKZGONUAHUVJF-PKNBQFBNSA-N
Canonic Smiles
CN(/C=C(/c1ccccc1)\C#N)C
Isomeric Smiles
C(=C\N(C)C)(/c1ccccc1)\C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.004517
LogD (pH = 7.4)
2.0135689
Log P
2.0136855
Molar Refractivity
54.4273
Polarizability
20.35702
Polar Surface Area
27.03
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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