Molecule

ID:1420

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄O₅
Molecular Mass
286.27936
Exact Mass
286.08412355
Charge
0
InChI
InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)
InChIKey
PFQGLFBMMPZYEU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC1c2ccc(cc2Oc2c1ccc(c2)O)O
Isomeric Smiles
c1cc(O)cc2Oc3cc(O)ccc3C(c12)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6032736
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.9484305
LogD (pH = 7.4)
-0.51972574
Log P
2.8408651
Molar Refractivity
75.3558
Polarizability
29.034504
Polar Surface Area
86.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.58
LOG S
-3.69
Solubility (Water)
5.89e-02 g/l
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
References
Bioactivity
Navigation