Molecule

ID:42590

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O
Molecular Mass
214.26306
Exact Mass
214.11061308
Charge
0
InChI
InChI=1S/C13H14N2O/c1-13(2)9-15(12(13)16)11-5-3-10(4-6-11)7-8-14/h3-6H,7,9H2,1-2H3
InChIKey
NVFVZZNHSHUZLC-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)N1CC(C1=O)(C)C
Isomeric Smiles
N1(CC(C1=O)(C)C)c1ccc(cc1)CC#N
Calculated Properties
JChem
Acid pKa
14.122937
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8080617
LogD (pH = 7.4)
1.8080617
Log P
1.8080617
Molar Refractivity
61.5396
Polarizability
23.521244
Polar Surface Area
44.1
Rotatable Bonds
2
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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