Molecule

ID:44904

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-14-9-6-8(4-5-10(13)15-2)7-12-11(9)16-3/h4-7H,1-3H3/b5-4+
InChIKey
OTNZBEPTBKZVIJ-SNAWJCMRSA-N
Canonic Smiles
COC(=O)/C=C/c1cnc(c(c1)OC)OC
Isomeric Smiles
c1(c(ncc(c1)/C=C/C(=O)OC)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.576381
LogD (pH = 7.4)
1.5767515
Log P
1.5767562
Molar Refractivity
58.912
Polarizability
22.470255
Polar Surface Area
57.65
Rotatable Bonds
5
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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