Molecule
ID:23108
General Information
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C16H18N2O3/c1-11(21-15-6-4-3-5-14(15)20-2)16(19)18-13-9-7-12(17)8-10-13/h3-11H,17H2,1-2H3,(H,18,19)
InChIKey
JPLKKTYLOSTZQY-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1OC(C(=O)Nc1ccc(cc1)N)C
Isomeric Smiles
C(=O)(Nc1ccc(N)cc1)C(Oc1c(OC)cccc1)C
Calculated Properties
JChem
Acid pKa
13.336385
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.3015234
LogD (pH = 7.4)
2.3099182
Log P
2.310027
Molar Refractivity
82.5406
Polarizability
30.978544
Polar Surface Area
73.58
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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