Molecule

ID:85136

General Information
Structure
Molecular Formula
C₁₇H₁₄O₄
Molecular Mass
282.29066
Exact Mass
282.08920893
Charge
0
InChI
InChI=1S/C17H14O4/c18-16(11-6-13-4-2-1-3-5-13)14-7-9-15(10-8-14)21-12-17(19)20/h1-11H,12H2,(H,19,20)
InChIKey
QRZMBMJGILTZSR-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)OCC(=O)O)/C=C/c1ccccc1
Isomeric Smiles
O=C(COc1ccc(cc1)C(=O)/C=C/c1ccccc1)O
Calculated Properties
JChem
Acid pKa
3.2316027
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.96308327
LogD (pH = 7.4)
-0.22907749
Log P
3.2106373
Molar Refractivity
79.4248
Polarizability
30.197533
Polar Surface Area
63.6
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