Molecule

ID:85402

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c1-16-9-4-2-3-8(7-9)12-10(13)5-6-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)
InChIKey
CXOUTHKBZTXXAU-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)NC(=O)/C=C/C(=O)O
Isomeric Smiles
N(c1cc(ccc1)OC)C(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
2.901365
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3158668
LogD (pH = 7.4)
-2.2494786
Log P
1.2357163
Molar Refractivity
59.3475
Polarizability
21.730013
Polar Surface Area
75.63
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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