Molecule

ID:16147

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₃
Molecular Mass
203.19406
Exact Mass
203.05824315
Charge
0
InChI
InChI=1S/C11H9NO3/c1-6-2-3-9-7(4-6)8(5-13)10(12-9)11(14)15/h2-5,12H,1H3,(H,14,15)
InChIKey
BMVNZBKQRRYJSV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c([nH]c2c1cc(C)cc2)C(=O)O
Isomeric Smiles
c1(c(c2c([nH]1)ccc(c2)C)C=O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.4930468
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.829109
LogD (pH = 7.4)
-0.93844104
Log P
1.8755156
Molar Refractivity
55.9034
Polarizability
21.529942
Polar Surface Area
70.16
Rotatable Bonds
2
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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