Molecule

ID:69741

General Information
Structure
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
InChIKey
XGDZEDRBLVIUMX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccc(cc1)O
Isomeric Smiles
C(=O)(Cc1ccc(cc1)O)OC
Calculated Properties
JChem
LogD (pH = 7.4)
1.45
LogD (pH = 5.5)
1.45
Log P
1.45
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.50
Polar Surface Area
46.53
Polarizability
16.87
Molar Refractivity
44.12
LOG S
-0.86
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