Molecule

ID:125211

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₄
Molecular Mass
239.26768
Exact Mass
239.11575803
Charge
0
InChI
InChI=1S/C12H17NO4/c1-7(13)4-8-5-9-11(17-6-16-9)12(15-3)10(8)14-2/h5,7H,4,6,13H2,1-3H3
InChIKey
UQXNREZPUUGSKM-UHFFFAOYSA-N
Canonic Smiles
COc1c(CC(N)C)cc2c(c1OC)OCO2
Isomeric Smiles
CC(N)Cc1cc2OCOc2c(OC)c1OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.9033238
LogD (pH = 7.4)
-1.2890092
Log P
1.1121414
Molar Refractivity
62.3985
Polarizability
24.826908
Polar Surface Area
62.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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