Molecule

ID:24142

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H9NO3.H2O/c13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9;/h1-6H,7H2,(H,13,14);1H2
InChIKey
JJKHBNGQLMZSKQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cccc2c1nccc2.O
Isomeric Smiles
c12c(cccc1cccn2)OCC(=O)O.O
Calculated Properties
JChem
Acid pKa
3.8682961
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.34831873
LogD (pH = 7.4)
-1.8532969
Log P
1.0928364
Molar Refractivity
52.5271
Polarizability
21.811754
Polar Surface Area
59.42
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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