Molecule

ID:124405

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O
Molecular Mass
228.28964
Exact Mass
228.12626314
Charge
0
InChI
InChI=1S/C14H16N2O/c1-10-11(2)16(12(3)14(10)9-17)8-13-5-4-6-15-7-13/h4-7,9H,8H2,1-3H3
InChIKey
YTGMWFUEYYPRHL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)n(c(c1C)C)Cc1cccnc1
Isomeric Smiles
n1(c(c(c(c1C)C)C=O)C)Cc1cnccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2380593
LogD (pH = 7.4)
2.4058788
Log P
2.408653
Molar Refractivity
70.0938
Polarizability
25.681425
Polar Surface Area
34.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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