Molecule

ID:17647

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O
Molecular Mass
178.23096
Exact Mass
178.11061308
Charge
0
InChI
InChI=1S/C10H14N2O/c1-7(2)5-12-9(4)10(6-13)8(3)11-12/h6H,1,5H2,2-4H3
InChIKey
BENSAAFMOSMIHX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)nn(c1C)CC(=C)C
Isomeric Smiles
n1(c(c(c(n1)C)C=O)C)CC(=C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4185332
LogD (pH = 7.4)
1.4191431
Log P
1.4191508
Molar Refractivity
64.7313
Polarizability
19.683006
Polar Surface Area
34.89
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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