Molecule

ID:17233

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey
NCXGWFIXUJHVLI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]c2c(c1C)cccc2
Isomeric Smiles
c12c([nH]c(c1C)C(=O)O)cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
-1.23
LogD (pH = 5.5)
0.12
Log P
2.16
Rotatable Bonds
1
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
3.45
Polar Surface Area
53.09
Polarizability
18.19
Molar Refractivity
49.32
LOG S
-2.86
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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