Molecule

ID:45525

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₂
Molecular Mass
206.24106
Exact Mass
206.1055277
Charge
0
InChI
InChI=1S/C11H14N2O2/c12-8-3-1-4-9(7-8)13-11(14)10-5-2-6-15-10/h1,3-4,7,10H,2,5-6,12H2,(H,13,14)
InChIKey
XOHYPHZQAPBOPU-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCO1)Nc1cccc(c1)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1)C1OCCC1
Calculated Properties
JChem
Acid pKa
12.823308
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.81393933
LogD (pH = 7.4)
0.8255113
Log P
0.82566243
Molar Refractivity
59.3611
Polarizability
21.843025
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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