Molecule

ID:209

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₉FO₄
Molecular Mass
376.4616632
Exact Mass
376.20498763
Charge
0
InChI
InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1
InChIKey
FAOZLTXFLGPHNG-KNAQIMQKSA-N
Canonic Smiles
O=C1C=C[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
Isomeric Smiles
F[C@@]12[C@H]([C@H]3[C@@]([C@](O)(CC3)C(=O)C)(C[C@@H]1O)C)C[C@@H](C1=CC(=O)C=C[C@]21C)C
Calculated Properties
JChem
Acid pKa
12.648287
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4208639
LogD (pH = 7.4)
2.4208615
Log P
2.420864
Molar Refractivity
100.8677
Polarizability
38.960907
Polar Surface Area
74.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.34
LOG S
-4.36
Solubility (Water)
1.66e-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
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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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