Molecule

ID:97009

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁FN₂O₅
Molecular Mass
246.1924432
Exact Mass
246.06519968
Charge
0
InChI
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m1/s1
InChIKey
ODKNJVUHOIMIIZ-VQVTYTSYSA-N
Canonic Smiles
OC[C@@H]1O[C@@H](C[C@H]1O)n1cc(F)c(=O)[nH]c1=O
Isomeric Smiles
n1([C@H]2O[C@@H](CO)[C@@H](C2)O)c(=O)[nH]c(=O)c(c1)F
Calculated Properties
JChem
Acid pKa
7.678643
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3179972
LogD (pH = 7.4)
-1.4962441
Log P
-1.3151612
Molar Refractivity
51.2578
Polarizability
20.081879
Polar Surface Area
99.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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