Molecule

ID:3055

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈FNO₈
Molecular Mass
299.2502232
Exact Mass
299.10164476
Charge
0
InChI
InChI=1S/C10H18FNO8/c11-10(18)7(15)5(3-13)19-9(10)20-6(14)2-1-4(12)8(16)17/h4-7,9,13-15,18H,1-3,12H2,(H,16,17)/t4-,5+,6-,7+,9+,10-/m0/s1
InChIKey
RIKLYUCLKNWIRM-IZLJMQPBSA-N
Canonic Smiles
OC[C@H]1O[C@@H]([C@]([C@@H]1O)(O)F)O[C@@H](CC[C@@H](C(=O)O)N)O
Isomeric Smiles
N[C@@H](CC[C@@H](O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(O)F)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7850822
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-4.4741015
LogD (pH = 7.4)
-4.5221515
Log P
-4.4738135
Molar Refractivity
59.2285
Polarizability
24.574066
Polar Surface Area
162.7
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.53
LOG S
-0.2
Solubility (Water)
1.91e+02 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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