Molecule

ID:82941

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂O₄
Molecular Mass
314.33582
Exact Mass
314.12665707
Charge
0
InChI
InChI=1S/C17H18N2O4/c1-21-15-7-6-13(11-16(15)22-2)17(20)19(9-4-8-18)12-14-5-3-10-23-14/h3,5-7,10-11H,4,9,12H2,1-2H3
InChIKey
DMCLPGWMIFETJP-UHFFFAOYSA-N
Canonic Smiles
N#CCCN(C(=O)c1ccc(c(c1)OC)OC)Cc1ccco1
Isomeric Smiles
N(C(=O)c1cc(c(cc1)OC)OC)(Cc1ccco1)CCC#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5135602
LogD (pH = 7.4)
1.5135604
Log P
1.5135604
Molar Refractivity
84.623
Polarizability
31.90159
Polar Surface Area
75.7
Rotatable Bonds
7
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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