Molecule

ID:125317

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₃
Molecular Mass
239.31074
Exact Mass
239.15214354
Charge
0
InChI
InChI=1S/C13H21NO3/c1-9(2)17-13-8-11(15-3)10(5-6-14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3
InChIKey
KAKXJLWAEMHHTL-UHFFFAOYSA-N
Canonic Smiles
NCCc1cc(OC)c(cc1OC)OC(C)C
Isomeric Smiles
CC(C)Oc1cc(OC)c(cc1OC)CCN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3173476
LogD (pH = 7.4)
-0.55189174
Log P
1.6880447
Molar Refractivity
67.8434
Polarizability
26.694723
Polar Surface Area
53.71
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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