Molecule

ID:95620

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClF₃N₄O₂
Molecular Mass
348.7081896
Exact Mass
348.06008798
Charge
0
InChI
InChI=1S/C13H12ClF3N4O2/c14-10-7-11(19-2-1-4-20-5-3-18-8-20)12(21(22)23)6-9(10)13(15,16)17/h3,5-8,19H,1-2,4H2
InChIKey
WXIZFDCHIQGDQR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(c(cc1NCCCn1cncc1)Cl)C(F)(F)F
Isomeric Smiles
[N+](=O)(c1cc(c(cc1NCCCn1cncc1)Cl)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
12.857209
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9519517
LogD (pH = 7.4)
3.4161227
Log P
3.484788
Molar Refractivity
81.1609
Polarizability
28.474571
Polar Surface Area
75.67
Rotatable Bonds
7
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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