Molecule

ID:11467

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₃
Molecular Mass
203.19406
Exact Mass
203.05824315
Charge
0
InChI
InChI=1S/C11H9NO3/c13-7-8-5-12(6-11(14)15)10-4-2-1-3-9(8)10/h1-5,7H,6H2,(H,14,15)
InChIKey
ZUUGBTJTGRTIFK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)CC(=O)O
Isomeric Smiles
n1(cc(c2c1cccc2)C=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.0378556
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.012996975
LogD (pH = 7.4)
-1.6507862
Log P
1.4861696
Molar Refractivity
54.7098
Polarizability
21.621078
Polar Surface Area
59.3
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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