Molecule

ID:43145

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O
Molecular Mass
228.28964
Exact Mass
228.12626314
Charge
0
InChI
InChI=1S/C14H16N2O/c15-9-8-14(17)12-4-6-13(7-5-12)16-10-2-1-3-11-16/h4-7H,1-3,8,10-11H2
InChIKey
TZXKQUBDWIBMLU-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1ccc(cc1)N1CCCCC1
Isomeric Smiles
N1(c2ccc(C(=O)CC#N)cc2)CCCCC1
Calculated Properties
JChem
Acid pKa
9.220853
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4288049
LogD (pH = 7.4)
2.4328341
Log P
2.4394805
Molar Refractivity
68.3548
Polarizability
25.361193
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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