Molecule

ID:89307

General Information
Structure
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey
MBIZFBDREVRUHY-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1C(=O)O)OC
Isomeric Smiles
O=C(c1c(cccc1OC)OC)O
Calculated Properties
JChem
Acid pKa
3.387747
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7838007
LogD (pH = 7.4)
-2.0904942
Log P
1.3154862
Molar Refractivity
46.2406
Polarizability
17.746538
Polar Surface Area
55.76
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