Molecule

ID:96076

General Information
Structure
MolImage
Molecular Formula
C₁₃H₄ClF₃N₄O₄
Molecular Mass
372.6434696
Exact Mass
371.98731697
Charge
0
InChI
InChI=1S/C13H4ClF3N4O4/c14-12-8(5-18)9(13(15,16)17)11(21(24)25)10(19-12)6-2-1-3-7(4-6)20(22)23/h1-4H
InChIKey
HCXMMQZOZMCGRM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Cl)nc(c(c1C(F)(F)F)[N+](=O)[O-])c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(nc(c(c1C(F)(F)F)C#N)Cl)c1cccc(c1)[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
4.2267838
LogD (pH = 7.4)
4.2267838
Log P
4.2267838
Molar Refractivity
80.8761
Polarizability
29.382727
Polar Surface Area
128.32
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
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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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