Molecule

ID:8240

General Information
Structure
Molecular Formula
C₇H₈F₃N₃
Molecular Mass
191.1537296
Exact Mass
191.06703193
Charge
0
InChI
InChI=1S/C7H8F3N3/c1-13(11)6-3-2-5(4-12-6)7(8,9)10/h2-4H,11H2,1H3
InChIKey
LZYILLLQHBJCFB-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cn1)C(F)(F)F)N
Isomeric Smiles
c1(cnc(cc1)N(N)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4397963
LogD (pH = 7.4)
1.5160884
Log P
1.6664382
Molar Refractivity
53.7003
Polarizability
15.093273
Polar Surface Area
42.15
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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