Molecule

ID:115024

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₂
Molecular Mass
272.3422
Exact Mass
272.15247789
Charge
0
InChI
InChI=1S/C16H20N2O2/c1-10-5-6-14(9-11(10)2)18-13(4)15(12(3)17-18)7-8-16(19)20/h5-6,9H,7-8H2,1-4H3,(H,19,20)
InChIKey
HNTXSCWYRJCMOS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nn(c1C)c1ccc(c(c1)C)C
Isomeric Smiles
n1(nc(c(c1C)CCC(=O)O)C)c1cc(c(cc1)C)C
Calculated Properties
JChem
Acid pKa
4.3615246
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3009176
LogD (pH = 7.4)
0.55848306
Log P
3.291112
Molar Refractivity
80.1519
Polarizability
30.487164
Polar Surface Area
55.12
Rotatable Bonds
4
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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