Molecule

ID:4247

General Information
Structure
Molecular Formula
C₉H₁₅FO₈
Molecular Mass
270.2090032
Exact Mass
270.07509566
Charge
0
InChI
InChI=1S/C9H15FO8/c10-3-5(14)6(15)8(4(13)2(12)1-11)18-7(3)9(16)17/h2-8,11-15H,1H2,(H,16,17)/t2-,3-,4-,5+,6-,7+,8+/m1/s1
InChIKey
LYONSLFAVFDWPW-KVCYNOHXSA-N
Canonic Smiles
OC[C@H]([C@H]([C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)F)O)O
Isomeric Smiles
OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H](F)[C@H](O)[C@H]1O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.567335
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-5.174808
LogD (pH = 7.4)
-6.6021194
Log P
-3.247954
Molar Refractivity
50.9563
Polarizability
21.214157
Polar Surface Area
147.68
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.98
LOG S
-0.26
Solubility (Water)
1.48e+02 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