Molecule

ID:569

General Information
Structure
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Molecular Formula
C₂₁H₂₉FO₅
Molecular Mass
380.4503632
Exact Mass
380.19990225
Charge
0
InChI
InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
InChIKey
AAXVEMMRQDVLJB-BULBTXNYSA-N
Canonic Smiles
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)F
Isomeric Smiles
F[C@]12[C@H]([C@H]3[C@@]([C@](O)(CC3)C(=O)CO)(C[C@@H]2O)C)CCC2=CC(=O)CC[C@]12C
Calculated Properties
JChem
Acid pKa
12.550707
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.3187733
LogD (pH = 7.4)
1.3187703
Log P
1.3187734
Molar Refractivity
96.928
Polarizability
38.038094
Polar Surface Area
94.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.35
LOG S
-3.23
Solubility (Water)
2.24e-01 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
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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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