Molecule

ID:35792

General Information
Structure
Molecular Formula
C₁₁H₉NO₂
Molecular Mass
187.19466
Exact Mass
187.06332853
Charge
0
InChI
InChI=1S/C11H9NO2/c1-7-2-3-8-5-9(6-13)11(14)12-10(8)4-7/h2-6H,1H3,(H,12,14)
InChIKey
CYCWXKDJRZUITF-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2ccc(cc2nc1O)C
Isomeric Smiles
n1c(c(cc2c1cc(cc2)C)C=O)O
Calculated Properties
JChem
Acid pKa
10.467704
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.297689
LogD (pH = 7.4)
3.2973497
Log P
3.2977164
Molar Refractivity
53.8989
Polarizability
21.216572
Polar Surface Area
50.19
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
No Data Available
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Molecule Details
References
Bioactivity
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