Molecule

ID:43312

General Information
Structure
MolImage
Molecular Formula
C₅H₃F₃N₂O
Molecular Mass
164.0853296
Exact Mass
164.01974739
Charge
0
InChI
InChI=1S/C5H3F3N2O/c6-5(7,8)3-1-4(11)10-2-9-3/h1-2H,(H,9,10,11)
InChIKey
LVOYSBZJJWPUBD-UHFFFAOYSA-N
Canonic Smiles
FC(c1ncnc(c1)O)(F)F
Isomeric Smiles
C(c1cc(ncn1)O)(F)(F)F
Calculated Properties
JChem
Acid pKa
11.341201
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6043258
LogD (pH = 7.4)
1.6042775
Log P
1.6043265
Molar Refractivity
30.6184
Polarizability
10.7346525
Polar Surface Area
46.01
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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