Molecule

ID:79545

General Information
Structure
Molecular Formula
C₁₀H₈O₃
Molecular Mass
176.16872
Exact Mass
176.04734412
Charge
0
InChI
InChI=1S/C10H8O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h1-4,8H,5H2,(H,12,13)
InChIKey
HXLJFMRZKCSTQD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)c2c1cccc2
Isomeric Smiles
O=C1CC(c2c1cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7461123
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.69495386
LogD (pH = 7.4)
-2.227003
Log P
1.0593005
Molar Refractivity
45.9656
Polarizability
17.549986
Polar Surface Area
54.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation