Molecule

ID:5579

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
InChIKey
SEOVTRFCIGRIMH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c[nH]c2c1cccc2
Isomeric Smiles
c12c(cccc1)c(c[nH]2)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.96
LogD (pH = 5.5)
0.81
Log P
1.71
Rotatable Bonds
2
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.66
Polar Surface Area
53.09
Polarizability
17.79
Molar Refractivity
48.45
LOG S
-1.90
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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