Molecule

ID:5562

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₈O₇
Molecular Mass
394.37412
Exact Mass
394.10525292
Charge
0
InChI
InChI=1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+
InChIKey
CRLQCBACIMUGDZ-BGYRXZFFSA-N
Canonic Smiles
COC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C(=C2c1ccc(cc1)O)c1ccc(cc1)O
Isomeric Smiles
c1cc(O)ccc1C1=C([C@@H]2O[C@H]1C(=C2C(=O)OC)C(=O)OC)c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
8.9054785
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.0085242
LogD (pH = 7.4)
2.995289
Log P
3.0086942
Molar Refractivity
103.3045
Polarizability
40.004105
Polar Surface Area
102.29
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.64
LOG S
-4.62
Solubility (Water)
9.42e-03 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