Molecule

ID:5423

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂O₇
Molecular Mass
362.37378
Exact Mass
362.13655304
Charge
0
InChI
InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15+,18-/m1/s1
InChIKey
NEQZWEXWOFPKOT-RCPUWQGCSA-N
Canonic Smiles
COc1cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/C[C@H](OC(=O)c2c(c1)O)C
Isomeric Smiles
c1(c2c(cc(c1)OC)/C=C/C[C@@H]([C@@H](C(=O)/C=C/C[C@H](OC2=O)C)O)O)O
Calculated Properties
JChem
Acid pKa
9.592829
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.571879
LogD (pH = 7.4)
2.5691597
Log P
2.5719137
Molar Refractivity
96.7688
Polarizability
36.525272
Polar Surface Area
113.29
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.75
LOG S
-3.04
Solubility (Water)
3.30e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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