Molecule

ID:61589

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₄
Molecular Mass
219.19346
Exact Mass
219.05315777
Charge
0
InChI
InChI=1S/C11H9NO4/c1-14-11(13)4-7-2-9-10(16-6-15-9)3-8(7)5-12/h2-3H,4,6H2,1H3
InChIKey
NITMGLDLDOPWQZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1cc2OCOc2cc1C#N
Isomeric Smiles
c1(c(C#N)cc2c(c1)OCO2)CC(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2362179
LogD (pH = 7.4)
1.2362179
Log P
1.2362179
Molar Refractivity
53.6232
Polarizability
20.979797
Polar Surface Area
68.55
Rotatable Bonds
3
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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