Molecule

ID:23644

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄
Molecular Mass
180.15742
Exact Mass
180.04225874
Charge
0
InChI
InChI=1S/C9H8O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKey
WMZNGTSLFSJHMZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(C(=O)OC)ccc1)O
Calculated Properties
JChem
Acid pKa
3.8491127
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.020471422
LogD (pH = 7.4)
-1.6048318
Log P
1.6343057
Molar Refractivity
45.3395
Polarizability
17.138458
Polar Surface Area
63.6
Rotatable Bonds
3
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