Molecule

ID:104981

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO
Molecular Mass
217.30676
Exact Mass
217.14666423
Charge
0
InChI
InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3
InChIKey
DECIPOUIJURFOJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C
Isomeric Smiles
CCOc1cc2c(NC(C)(C)C=C2C)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
3.00
LogD (pH = 5.5)
2.94
Log P
3.00
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.69
Polar Surface Area
21.26
Polarizability
25.93
Molar Refractivity
69.68
LOG S
-3.04
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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