Molecule

ID:85048

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆O₄
Molecular Mass
296.31724
Exact Mass
296.10485899
Charge
0
InChI
InChI=1S/C18H16O4/c1-13(19)22-18-6-4-3-5-16(18)17(20)12-9-14-7-10-15(21-2)11-8-14/h3-12H,1-2H3
InChIKey
XDJAQWVYUUUMJI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=C/C(=O)c1ccccc1OC(=O)C
Isomeric Smiles
O(c1c(cccc1)C(=O)/C=C/c1ccc(cc1)OC)C(=O)C
Calculated Properties
JChem
Acid pKa
16.423338
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.339915
LogD (pH = 7.4)
3.339915
Log P
3.339915
Molar Refractivity
84.4726
Polarizability
32.272602
Polar Surface Area
52.6
Rotatable Bonds
6
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