Molecule

ID:73286

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁FN₂O₅
Molecular Mass
246.1924432
Exact Mass
246.06519968
Charge
0
InChI
InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1
InChIKey
ZWAOHEXOSAUJHY-ZIYNGMLESA-N
Canonic Smiles
C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)c(cn(c1=O)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C)F
Calculated Properties
JChem
Acid pKa
7.6742187
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.1717542
LogD (pH = 7.4)
-1.3514775
Log P
-1.1688893
Molar Refractivity
51.2248
Polarizability
20.08188
Polar Surface Area
99.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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