Molecule

ID:100942

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂FN₃O₅
Molecular Mass
261.2070832
Exact Mass
261.07609872
Charge
0
InChI
InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1
InChIKey
STRZQWQNZQMHQR-UAKXSSHOSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)c(nc1=O)N
Isomeric Smiles
n1([C@H]2[C@@H]([C@H](O)[C@H](O2)CO)O)c(=O)nc(N)c(c1)F
Calculated Properties
JChem
Acid pKa
12.553133
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.5980744
LogD (pH = 7.4)
-2.5980775
Log P
-2.5980744
Molar Refractivity
54.7477
Polarizability
21.37676
Polar Surface Area
128.61
Rotatable Bonds
2
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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