Molecule

ID:46040

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO
Molecular Mass
205.29606
Exact Mass
205.14666423
Charge
0
InChI
InChI=1S/C13H19NO/c1-9(2)12-5-4-10(3)6-13(12)15-11-7-14-8-11/h4-6,9,11,14H,7-8H2,1-3H3
InChIKey
ZXXGRAGCTGLMPB-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)OC1CNC1)C(C)C
Isomeric Smiles
c1(c(ccc(c1)C)C(C)C)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.23938556
LogD (pH = 7.4)
1.8849158
Log P
3.097844
Molar Refractivity
62.1788
Polarizability
24.556635
Polar Surface Area
21.26
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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