Molecule

ID:113878

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂
Molecular Mass
187.19466
Exact Mass
187.06332853
Charge
0
InChI
InChI=1S/C11H9NO2/c1-7-9(11(13)14)6-8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H,13,14)
InChIKey
WXYKQNAKEPRCGF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2ccccc2nc1C
Isomeric Smiles
c1(c(nc2c(c1)cccc2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0678606
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.040772766
LogD (pH = 7.4)
-1.3912641
Log P
0.42903608
Molar Refractivity
51.827
Polarizability
21.037632
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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