Molecule

ID:87228

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃
Molecular Mass
191.18336
Exact Mass
191.05824315
Charge
0
InChI
InChI=1S/C10H9NO3/c1-2-9(12)11-7-5-3-4-6-8(7)14-10(11)13/h3-6H,2H2,1H3
InChIKey
VBWYZPGRKYRKNV-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)n1c(=O)oc2c1cccc2
Isomeric Smiles
n1(c2ccccc2oc1=O)C(=O)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6611608
LogD (pH = 7.4)
1.6611608
Log P
1.6611608
Molar Refractivity
48.6762
Polarizability
18.932592
Polar Surface Area
46.61
Rotatable Bonds
1
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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