Molecule

ID:23367

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O
Molecular Mass
216.27894
Exact Mass
216.12626314
Charge
0
InChI
InChI=1S/C13H16N2O/c1-3-8-15(9-4-2)13(16)11-6-5-7-12(14)10-11/h3-7,10H,1-2,8-9,14H2
InChIKey
VQRDMDQCQPDKRU-UHFFFAOYSA-N
Canonic Smiles
C=CCN(C(=O)c1cccc(c1)N)CC=C
Isomeric Smiles
C(=O)(c1cc(N)ccc1)N(CC=C)CC=C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9019874
LogD (pH = 7.4)
1.9047762
Log P
1.904812
Molar Refractivity
67.9556
Polarizability
24.872559
Polar Surface Area
46.33
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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