Molecule

ID:65

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₁FO₆
Molecular Mass
434.4977432
Exact Mass
434.21046693
Charge
0
InChI
InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1
InChIKey
XSFJVAJPIHIPKU-XWCQMRHXSA-N
Canonic Smiles
OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)(C)C
Isomeric Smiles
F[C@H]1C[C@H]2[C@H]3[C@@]([C@@]4(OC(O[C@@H]4C3)(C)C)C(=O)CO)(C[C@H](O)[C@@H]2[C@@]2(C1=CC(=O)C=C2)C)C
Calculated Properties
JChem
Acid pKa
13.726746
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.5607916
LogD (pH = 7.4)
1.5607915
Log P
1.5607916
Molar Refractivity
111.8852
Polarizability
43.367012
Polar Surface Area
93.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.2
LOG S
-4.07
Solubility (Water)
3.74e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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