Molecule

ID:59920

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c1-7-2-3-9-8(4-7)12(5-10(13)14)6-11(15)16-9/h2-4H,5-6H2,1H3,(H,13,14)
InChIKey
ADHAEFMNBBGTJC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CC(=O)Oc2c1cc(C)cc2
Isomeric Smiles
N1(c2c(OC(=O)C1)ccc(c2)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.7917902
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.32884088
LogD (pH = 7.4)
-1.8848492
Log P
1.3812844
Molar Refractivity
56.1857
Polarizability
21.205118
Polar Surface Area
66.84
Rotatable Bonds
2
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
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References
Bioactivity
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