Molecule

ID:10075

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃N₂O₂
Molecular Mass
206.1220096
Exact Mass
206.03031207
Charge
0
InChI
InChI=1S/C7H5F3N2O2/c8-7(9,10)4-2-1-3(5(11)13)6(14)12-4/h1-2H,(H2,11,13)(H,12,14)
InChIKey
BZMWJLRKOIRLSU-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(nc1O)C(F)(F)F
Isomeric Smiles
c1c(nc(c(c1)C(=O)N)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.682143
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8107766
LogD (pH = 7.4)
1.8085822
Log P
1.8108047
Molar Refractivity
40.8756
Polarizability
14.453084
Polar Surface Area
76.21
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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