Molecule

ID:22641

General Information
Structure
Molecular Formula
C₁₆H₁₈N₂O₂
Molecular Mass
270.32632
Exact Mass
270.13682783
Charge
0
InChI
InChI=1S/C16H18N2O2/c1-11-6-8-15(9-7-11)20-12(2)16(19)18-14-5-3-4-13(17)10-14/h3-10,12H,17H2,1-2H3,(H,18,19)
InChIKey
PUNLTPBJAZIYOB-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Oc1ccc(cc1)C)C)Nc1cccc(c1)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1)C(Oc1ccc(cc1)C)C
Calculated Properties
JChem
Acid pKa
12.71595
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9710863
LogD (pH = 7.4)
2.9809897
Log P
2.9811194
Molar Refractivity
81.1186
Polarizability
30.224752
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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