Molecule

ID:120186

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₄
Molecular Mass
245.23074
Exact Mass
245.06880784
Charge
0
InChI
InChI=1S/C13H11NO4/c1-16-8-2-3-9-11(6-8)14-7-10-12(9)17-4-5-18-13(10)15/h2-3,6-7H,4-5H2,1H3
InChIKey
XMKURTXOEVZJRA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)ncc1c2OCCOC1=O
Isomeric Smiles
c12c(c3c(nc2)cc(cc3)OC)OCCOC1=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3932859
LogD (pH = 7.4)
1.4467789
Log P
1.44751
Molar Refractivity
62.962
Polarizability
25.6751
Polar Surface Area
57.65
Rotatable Bonds
1
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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