Molecule

ID:67085

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃NO₃
Molecular Mass
289.36942
Exact Mass
289.1677936
Charge
0
InChI
InChI=1S/C17H23NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h9-11,13,18H,3-8H2,1-2H3
InChIKey
PGBZORAISITZTF-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)CC(C2=O)CC1CCNCC1
Isomeric Smiles
C1(=O)C(Cc2cc(c(cc12)OC)OC)CC1CCNCC1
Calculated Properties
JChem
Acid pKa
17.022167
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1285146
LogD (pH = 7.4)
-0.6065441
Log P
2.100412
Molar Refractivity
82.2074
Polarizability
32.05508
Polar Surface Area
47.56
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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