Molecule

ID:16782

General Information
Structure
MolImage
Molecular Formula
C₅H₄F₂N₂O₂
Molecular Mass
162.0942664
Exact Mass
162.02408382
Charge
0
InChI
InChI=1S/C5H4F2N2O2/c6-5(7)9-2-1-3(8-9)4(10)11/h1-2,5H,(H,10,11)
InChIKey
IUAGBSGAPCSVAE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccn(n1)C(F)F
Isomeric Smiles
n1c(ccn1C(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1641142
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.939846
LogD (pH = 7.4)
-2.080284
Log P
1.3712974
Molar Refractivity
41.8545
Polarizability
11.257331
Polar Surface Area
55.12
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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