Molecule

ID:326

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₉FO₅
Molecular Mass
392.4610632
Exact Mass
392.19990225
Charge
0
InChI
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
InChIKey
UREBDLICKHMUKA-DVTGEIKXSA-N
Canonic Smiles
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
F[C@@]12[C@H]([C@H]3[C@@]([C@](O)([C@H](C3)C)C(=O)CO)(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@]21C
Calculated Properties
JChem
Acid pKa
12.423736
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.6815696
LogD (pH = 7.4)
1.6815655
Log P
1.6815697
Molar Refractivity
102.4929
Polarizability
39.61867
Polar Surface Area
94.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.93
LOG S
-3.89
Solubility (Water)
5.05e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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