Molecule

ID:5648

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂O₄
Molecular Mass
326.38628
Exact Mass
326.15180918
Charge
0
InChI
InChI=1S/C20H22O4/c1-23-11-13-9-15(22)10-18-16-3-2-4-17(16)19(24-20(13)18)12-5-7-14(21)8-6-12/h5-10,16-17,19,21-22H,2-4,11H2,1H3/t16-,17+,19+/m1/s1
InChIKey
RHQLNMNKTIOREN-AOIWGVFYSA-N
Canonic Smiles
COCc1cc(O)cc2c1O[C@@H](c1ccc(cc1)O)[C@@H]1[C@H]2CCC1
Isomeric Smiles
c1(cc(c2O[C@H]([C@H]3CCC[C@H]3c2c1)c1ccc(O)cc1)COC)O
Calculated Properties
JChem
Acid pKa
9.31374
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.9856863
LogD (pH = 7.4)
3.9805043
Log P
3.9857526
Molar Refractivity
92.0625
Polarizability
35.68221
Polar Surface Area
58.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.73
LOG S
-4.41
Solubility (Water)
1.28e-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