Molecule

ID:90558

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c1-14(2)8-3-9-15-12-6-4-11(10-13)5-7-12/h4-7H,3,8-9H2,1-2H3
InChIKey
XYCJVOUBTBJYTL-UHFFFAOYSA-N
Canonic Smiles
CN(CCCOc1ccc(cc1)C#N)C
Isomeric Smiles
O(c1ccc(cc1)C#N)CCCN(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.5593232
LogD (pH = 7.4)
-0.10269757
Log P
1.750275
Molar Refractivity
61.1273
Polarizability
23.573627
Polar Surface Area
36.26
Rotatable Bonds
5
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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