Molecule

ID:429

General Information
Structure
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Molecular Formula
C₂₂H₂₉FO₄
Molecular Mass
376.4616632
Exact Mass
376.20498763
Charge
0
InChI
InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1
InChIKey
VWVSBHGCDBMOOT-IIEHVVJPSA-N
Canonic Smiles
OCC(=O)[C@H]1[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@H]([C@@H](C3)C)C(=O)CO)(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@]21C
Calculated Properties
JChem
Acid pKa
13.440161
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.351041
LogD (pH = 7.4)
2.3510406
Log P
2.351041
Molar Refractivity
101.1699
Polarizability
38.960907
Polar Surface Area
74.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.13
LOG S
-4.08
Solubility (Water)
3.10e-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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