Molecule

ID:22751

General Information
Structure
Molecular Formula
C₁₆H₁₈N₂O₂
Molecular Mass
270.32632
Exact Mass
270.13682783
Charge
0
InChI
InChI=1S/C16H18N2O2/c1-11-8-9-13(17)10-15(11)18-16(19)12(2)20-14-6-4-3-5-7-14/h3-10,12H,17H2,1-2H3,(H,18,19)
InChIKey
IVSDITUQQDDGLD-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Oc1ccccc1)C)Nc1cc(N)ccc1C
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1C)C(Oc1ccccc1)C
Calculated Properties
JChem
Acid pKa
12.778338
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9551451
LogD (pH = 7.4)
2.9807808
Log P
2.9811194
Molar Refractivity
81.1186
Polarizability
30.225044
Polar Surface Area
64.35
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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