Molecule

ID:96146

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClF₃N₅O₂
Molecular Mass
351.7121296
Exact Mass
351.07098702
Charge
0
InChI
InChI=1S/C12H13ClF3N5O2/c13-8-4-7(5-9(19-8)23-6-12(14,15)16)10(22)20-21-11-17-2-1-3-18-11/h4-5H,1-3,6H2,(H,20,22)(H2,17,18,21)
InChIKey
LNFHLYNLBOMXIS-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(OCC(F)(F)F)cc(c1)C(=O)NNC1=NCCCN1
Isomeric Smiles
n1c(cc(cc1OCC(F)(F)F)C(=O)NNC1=NCCCN1)Cl
Calculated Properties
JChem
Acid pKa
12.449756
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.8847578
LogD (pH = 7.4)
0.07886818
Log P
1.4808716
Molar Refractivity
87.9768
Polarizability
27.916183
Polar Surface Area
87.64
Rotatable Bonds
5
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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