Molecule

ID:12464

General Information
Structure
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C16H18N2O3/c17-13-8-6-12(7-9-13)16(20)18-10-14(19)11-21-15-4-2-1-3-5-15/h1-9,14,19H,10-11,17H2,(H,18,20)
InChIKey
TZGHXMHCPORGJC-UHFFFAOYSA-N
Canonic Smiles
OC(COc1ccccc1)CNC(=O)c1ccc(cc1)N
Isomeric Smiles
c1c(ccc(c1)C(=O)NCC(COc1ccccc1)O)N
Calculated Properties
JChem
Acid pKa
14.059342
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.2295403
LogD (pH = 7.4)
1.2323153
Log P
1.232351
Molar Refractivity
81.2482
Polarizability
30.717516
Polar Surface Area
84.58
Rotatable Bonds
6
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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