Molecule

ID:5943

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₄O₇
Molecular Mass
424.44316
Exact Mass
424.15220311
Charge
0
InChI
InChI=1S/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3/t19-,20+,21-,22+
InChIKey
NHKDFDHHMHBFLG-COPRSSIGSA-N
Canonic Smiles
CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2O[C@@H]1C(=C2c1ccc(cc1)O)c1ccc(cc1)O
Isomeric Smiles
c1cc(O)ccc1C1=C([C@H]2O[C@@H]1[C@@H](C(=O)OCC)[C@H]2C(=O)OCC)c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.002334
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.426144
LogD (pH = 7.4)
3.4155612
Log P
3.1929462
Molar Refractivity
112.1665
Polarizability
43.920517
Polar Surface Area
102.29
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.9
LOG S
-4.41
Solubility (Water)
1.65e-02 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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