Molecule

ID:36868

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O
Molecular Mass
242.31622
Exact Mass
242.14191321
Charge
0
InChI
InChI=1S/C15H18N2O/c16-9-6-15(18)17-10-7-14(8-11-17)12-13-4-2-1-3-5-13/h1-5,14H,6-8,10-12H2
InChIKey
ZCRMYTZFCMQXHR-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)N1CCC(CC1)Cc1ccccc1
Isomeric Smiles
c1ccc(CC2CCN(C(=O)CC#N)CC2)cc1
Calculated Properties
JChem
Acid pKa
12.44185
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.082999
LogD (pH = 7.4)
2.082995
Log P
2.082999
Molar Refractivity
70.9693
Polarizability
27.146261
Polar Surface Area
44.1
Rotatable Bonds
3
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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