Molecule

ID:85025

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₃
Molecular Mass
237.29486
Exact Mass
237.13649347
Charge
0
InChI
InChI=1S/C13H19NO3/c1-15-11-5-4-10(6-7-14-8-9-14)12(16-2)13(11)17-3/h4-5H,6-9H2,1-3H3
InChIKey
UJEPZQZMLZBVSD-UHFFFAOYSA-N
Canonic Smiles
COc1c(CCN2CC2)ccc(c1OC)OC
Isomeric Smiles
N1(CC1)CCc1c(c(c(cc1)OC)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3021234
LogD (pH = 7.4)
1.5543811
Log P
1.558765
Molar Refractivity
66.7763
Polarizability
25.97069
Polar Surface Area
30.7
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
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References
Bioactivity
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