Molecule

ID:5355

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₆F₂O₃
Molecular Mass
446.5697464
Exact Mass
446.26325145
Charge
0
InChI
InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1
InChIKey
AJODXHGZHBERGJ-JLYQOUBASA-N
Canonic Smiles
O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)CCOCc1cc(F)cc(c1)F)C
Isomeric Smiles
c1c(F)cc(F)cc1COCC[C@]12CC[C@@H]3[C@@]4(C)CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2O
Calculated Properties
JChem
Acid pKa
14.690241
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.072151
LogD (pH = 7.4)
5.072151
Log P
5.072151
Molar Refractivity
119.9294
Polarizability
46.803417
Polar Surface Area
46.53
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.39
LOG S
-5.46
Solubility (Water)
1.55e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation