Molecule

ID:44342

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₃
Molecular Mass
204.22188
Exact Mass
204.07864424
Charge
0
InChI
InChI=1S/C12H12O3/c1-8(13)10-6-9-4-3-5-11(14-2)12(9)15-7-10/h3-6H,7H2,1-2H3
InChIKey
WIKPKPNOYJJBLE-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1OCC(=C2)C(=O)C
Isomeric Smiles
C1(=Cc2c(OC1)c(OC)ccc2)C(=O)C
Calculated Properties
JChem
Acid pKa
19.46214
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7837256
LogD (pH = 7.4)
1.7837256
Log P
1.7837256
Molar Refractivity
57.4079
Polarizability
21.905231
Polar Surface Area
35.53
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
暂无数据
点击上传数据
References
Bioactivity
Navigation