Molecule

ID:41824

General Information
Structure
MolImage
Molecular Formula
C₇H₈F₃N₃O
Molecular Mass
207.1531296
Exact Mass
207.06194655
Charge
0
InChI
InChI=1S/C7H8F3N3O/c1-13(2)6-11-4(7(8,9)10)3-5(14)12-6/h3H,1-2H3,(H,11,12,14)
InChIKey
CWLLGCJZWOJVPK-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(nc(c1)C(F)(F)F)N(C)C
Isomeric Smiles
c1(nc(cc(n1)C(F)(F)F)O)N(C)C
Calculated Properties
JChem
Acid pKa
11.786801
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3911543
LogD (pH = 7.4)
2.3911388
Log P
2.3911564
Molar Refractivity
44.993
Polarizability
15.419598
Polar Surface Area
49.25
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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