Molecule

ID:50970

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c1-6-12-8-4-7(11(13)15-3)5-9(14-2)10(8)16-6/h4-5H,1-3H3
InChIKey
MSVIYBOHETWCGT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(OC)c2c(c1)nc(o2)C
Isomeric Smiles
n1c2c(oc1C)c(cc(C(=O)OC)c2)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2887325
LogD (pH = 7.4)
1.2887357
Log P
1.2887359
Molar Refractivity
55.6523
Polarizability
22.553139
Polar Surface Area
61.56
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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