Molecule

ID:77393

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₄
Molecular Mass
170.1626
Exact Mass
170.0579088
Charge
0
InChI
InChI=1S/C8H10O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4,9-10H,1-2H3
InChIKey
GXAVBFNRWXCOPY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(O)cc(c1O)OC
Isomeric Smiles
Oc1cc(c(c(c1)OC)O)OC
Calculated Properties
JChem
Acid pKa
9.591378
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0507376
LogD (pH = 7.4)
1.0480039
Log P
1.0507727
Molar Refractivity
42.9462
Polarizability
16.627153
Polar Surface Area
58.92
Rotatable Bonds
2
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