Molecule

ID:98067

General Information
Structure
MolImage
Molecular Formula
C₇H₇F₃N₄O₂
Molecular Mass
236.1512896
Exact Mass
236.05211014
Charge
0
InChI
InChI=1S/C7H7F3N4O2/c1-16-5(15)3-2-12-6(14-11)13-4(3)7(8,9)10/h2H,11H2,1H3,(H,12,13,14)
InChIKey
LIMNVGGTQCLNNP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(nc1C(F)(F)F)NN
Isomeric Smiles
n1c(nc(c(c1)C(=O)OC)C(F)(F)F)NN
Calculated Properties
JChem
Acid pKa
14.266704
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3439494
LogD (pH = 7.4)
1.3461953
Log P
1.3873398
Molar Refractivity
50.002
Polarizability
17.12246
Polar Surface Area
90.13
Rotatable Bonds
4
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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