Molecule

ID:95623

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClF₃N₄O₂
Molecular Mass
324.6867896
Exact Mass
324.06008798
Charge
0
InChI
InChI=1S/C11H12ClF3N4O2/c1-17(2)6-16-18(3)9-5-8(12)7(11(13,14)15)4-10(9)19(20)21/h4-6H,1-3H3
InChIKey
GUGRDDCHMDDYFZ-UHFFFAOYSA-N
Canonic Smiles
CN(c1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F)/N=C/N(C)C
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)N(/N=C/N(C)C)C)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.8214318
LogD (pH = 7.4)
2.1201816
Log P
3.1014233
Molar Refractivity
83.813
Polarizability
25.899807
Polar Surface Area
64.66
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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