Molecule

ID:40920

General Information
Structure
Molecular Formula
C₁₃H₁₁NO₄
Molecular Mass
245.23074
Exact Mass
245.06880784
Charge
0
InChI
InChI=1S/C13H11NO4/c1-2-16-13(15)10(7-14)5-9-3-4-11-12(6-9)18-8-17-11/h3-6H,2,8H2,1H3/b10-5+
InChIKey
RYGTWDAUOUMNRA-BJMVGYQFSA-N
Canonic Smiles
CCOC(=O)/C(=C/c1ccc2c(c1)OCO2)/C#N
Isomeric Smiles
c1cc(cc2c1OCO2)/C=C(/C(=O)OCC)\C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3072138
LogD (pH = 7.4)
2.3072138
Log P
2.3072138
Molar Refractivity
63.3981
Polarizability
24.318064
Polar Surface Area
68.55
Rotatable Bonds
4
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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