Molecule

ID:3824

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈FNO₈
Molecular Mass
311.2609232
Exact Mass
311.10164476
Charge
0
InChI
InChI=1S/C11H18FNO8/c1-3(15)13-6-8(18)5(12)9(11(19)20)21-10(6)7(17)4(16)2-14/h4-10,14,16-18H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5+,6-,7+,8+,9+,10+/m0/s1
InChIKey
ZQJAHJWWLQMSQT-GEFQIMLOSA-N
Canonic Smiles
OC[C@@H]([C@H]([C@@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1NC(=O)C)O)F)O)O
Isomeric Smiles
CC(=O)N[C@H]1[C@H](O)[C@@H](F)[C@@H](O[C@H]1[C@H](O)[C@@H](O)CO)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6948926
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-5.3397603
LogD (pH = 7.4)
-6.843531
Log P
-3.535989
Molar Refractivity
62.0576
Polarizability
25.434616
Polar Surface Area
156.55
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.81
LOG S
-0.57
Solubility (Water)
8.33e+01 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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