Molecule

ID:6006

General Information
Structure
Molecular Formula
C₂₁H₂₇FO₄
Molecular Mass
362.4350832
Exact Mass
362.18933756
Charge
0
InChI
InChI=1S/C21H27FO4/c1-14(2)25-19-8-7-15(11-18(19)22)9-10-21(16-5-3-4-6-16)13-17(23)12-20(24)26-21/h7-8,11-12,14,16,23H,3-6,9-10,13H2,1-2H3/t21-/m0/s1
InChIKey
AKNIHFDXRAOPAI-NRFANRHFSA-N
Canonic Smiles
CC(Oc1ccc(cc1F)CC[C@]1(CC(=CC(=O)O1)O)C1CCCC1)C
Isomeric Smiles
Fc1c(OC(C)C)ccc(c1)CC[C@]1(CC(=CC(=O)O1)O)C1CCCC1
Calculated Properties
JChem
Acid pKa
7.0216546
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.7822266
LogD (pH = 7.4)
4.2652392
Log P
4.7950954
Molar Refractivity
98.5245
Polarizability
37.98799
Polar Surface Area
55.76
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.62
LOG S
-4.95
Solubility (Water)
4.06e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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