Molecule

ID:67619

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂FN₃O₄
Molecular Mass
245.2076832
Exact Mass
245.0811841
Charge
0
InChI
InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1
InChIKey
YSNABXSEHNLERR-ZIYNGMLESA-N
Canonic Smiles
C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)c(nc1=O)N
Isomeric Smiles
C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O1)n1c(=O)nc(N)c(c1)F
Calculated Properties
JChem
Acid pKa
12.587269
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.5511644
LogD (pH = 7.4)
-1.5511672
Log P
-1.5511644
Molar Refractivity
53.204
Polarizability
20.655432
Polar Surface Area
108.38
Rotatable Bonds
1
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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