Molecule

ID:11611

General Information
Structure
Molecular Formula
C₁₇H₂₁NO₃
Molecular Mass
287.35354
Exact Mass
287.15214354
Charge
0
InChI
InChI=1S/C17H21NO3/c1-4-6-16(18-12-14-7-5-10-21-14)15-9-8-13(19-2)11-17(15)20-3/h4-5,7-11,16,18H,1,6,12H2,2-3H3
InChIKey
FHLRGWXVDDMYIT-UHFFFAOYSA-N
Canonic Smiles
C=CCC(c1ccc(cc1OC)OC)NCc1ccco1
Isomeric Smiles
c1ccoc1CNC(c1c(cc(cc1)OC)OC)CC=C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1536644
LogD (pH = 7.4)
2.7576694
Log P
3.08065
Molar Refractivity
82.8238
Polarizability
32.30783
Polar Surface Area
43.63
Rotatable Bonds
8
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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