Molecule

ID:67539

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₂
Molecular Mass
206.24106
Exact Mass
206.1055277
Charge
0
InChI
InChI=1S/C11H14N2O2/c14-11(15)9-3-7-13(8-4-9)10-1-5-12-6-2-10/h1-2,5-6,9H,3-4,7-8H2,(H,14,15)
InChIKey
UISWRUUBFFHGLE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccncc1
Isomeric Smiles
N1(CCC(CC1)C(=O)O)c1ccncc1
Calculated Properties
JChem
Acid pKa
4.1630526
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.2650155
LogD (pH = 7.4)
-0.29778886
Log P
-0.27435473
Molar Refractivity
56.7116
Polarizability
21.413012
Polar Surface Area
53.43
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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