Molecule

ID:132044

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₁FO₆
Molecular Mass
434.4977432
Exact Mass
434.21046693
Charge
0
InChI
InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
InChIKey
AKUJBENLRBOFTD-QZIXMDIESA-N
Canonic Smiles
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
Isomeric Smiles
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C
Calculated Properties
JChem
Acid pKa
12.440784
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.122695
LogD (pH = 7.4)
2.1226912
Log P
2.1226952
Molar Refractivity
111.6444
Polarizability
43.471127
Polar Surface Area
100.9
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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