Molecule

ID:54441

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c1-14-10(13)3-2-8-6-9-11(12-7-8)16-5-4-15-9/h2-3,6-7H,4-5H2,1H3/b3-2+
InChIKey
KTCAKRYTQIXGKW-NSCUHMNNSA-N
Canonic Smiles
COC(=O)/C=C/c1cnc2c(c1)OCCO2
Isomeric Smiles
c1(cnc2c(c1)OCCO2)/C=C/C(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.404915
LogD (pH = 7.4)
1.4052273
Log P
1.4052312
Molar Refractivity
56.943
Polarizability
21.755772
Polar Surface Area
57.65
Rotatable Bonds
3
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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