Molecule

ID:45416

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-9-2-3-11(8-12(9)14)15-13(16)10-4-6-17-7-5-10/h2-3,8,10H,4-7,14H2,1H3,(H,15,16)
InChIKey
IIRISILXQHQJFW-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCOCC1)Nc1ccc(c(c1)N)C
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)C)N)C1CCOCC1
Calculated Properties
JChem
Acid pKa
14.312696
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3082287
LogD (pH = 7.4)
1.3163527
Log P
1.3164574
Molar Refractivity
69.4133
Polarizability
25.443567
Polar Surface Area
64.35
Rotatable Bonds
2
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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