Molecule

ID:118901

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂
Molecular Mass
187.19466
Exact Mass
187.06332853
Charge
0
InChI
InChI=1S/C11H9NO2/c1-7-4-5-12-10-3-2-8(11(13)14)6-9(7)10/h2-6H,1H3,(H,13,14)
InChIKey
CPOLAGTVBYOMKS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)c(C)ccn2
Isomeric Smiles
c1c2c(nccc2C)ccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.4180799
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8315413
LogD (pH = 7.4)
-0.66257566
Log P
1.1094484
Molar Refractivity
52.2767
Polarizability
21.032518
Polar Surface Area
50.19
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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