Molecule

ID:36803

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O
Molecular Mass
216.27894
Exact Mass
216.12626314
Charge
0
InChI
InChI=1S/C13H16N2O/c1-9-4-5-12(8-10(9)2)11(3)15-13(16)6-7-14/h4-5,8,11H,6H2,1-3H3,(H,15,16)
InChIKey
LXNVONRWILNRJK-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NC(c1ccc(c(c1)C)C)C
Isomeric Smiles
Cc1c(cc(C(C)NC(=O)CC#N)cc1)C
Calculated Properties
JChem
Acid pKa
9.106827
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3113608
LogD (pH = 7.4)
2.3039799
Log P
2.311456
Molar Refractivity
63.7998
Polarizability
24.109339
Polar Surface Area
52.89
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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