Molecule

ID:83457

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c1-6(13)12-4-2-7(3-5-12)8-9(12)11(15)16-10(8)14/h2,4,7-9H,3,5H2,1H3
InChIKey
KFLPXEJCCYFRLV-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(=O)C2C1C1(CCC2C=C1)C(=O)C
Isomeric Smiles
O1C(=O)C2C(C1=O)C1(C=CC2CC1)C(=O)C
Calculated Properties
JChem
Acid pKa
19.037596
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.8168289
LogD (pH = 7.4)
0.8168289
Log P
0.8168289
Molar Refractivity
55.0354
Polarizability
21.386524
Polar Surface Area
60.44
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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