Molecule

ID:113299

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂
Molecular Mass
187.19466
Exact Mass
187.06332853
Charge
0
InChI
InChI=1S/C11H9NO2/c1-7-3-2-4-8-5-9(6-13)11(14)12-10(7)8/h2-6H,1H3,(H,12,14)
InChIKey
XCBIQEWBCTWEPZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2cccc(c2[nH]c1=O)C
Isomeric Smiles
[nH]1c(=O)c(cc2c1c(ccc2)C)C=O
Calculated Properties
JChem
Acid pKa
13.094493
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5391905
LogD (pH = 7.4)
1.5391897
Log P
1.5391905
Molar Refractivity
55.4693
Polarizability
19.828142
Polar Surface Area
46.17
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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