Molecule

ID:136896

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂
Molecular Mass
200.27954
Exact Mass
200.13134852
Charge
0
InChI
InChI=1S/C13H16N2/c1-3-15(4-2)13-9-7-12(8-10-13)6-5-11-14/h5-10H,3-4H2,1-2H3/b6-5+
InChIKey
NPWFCIFHEOTMMN-AATRIKPKSA-N
Canonic Smiles
CCN(c1ccc(cc1)/C=C/C#N)CC
Isomeric Smiles
CCN(CC)c1ccc(cc1)/C=C/C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8746545
LogD (pH = 7.4)
3.1767561
Log P
3.1823616
Molar Refractivity
65.965
Polarizability
24.05917
Polar Surface Area
27.03
Rotatable Bonds
4
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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