Molecule

ID:6090

General Information
Structure
Molecular Formula
C₉H₉ClF₃N₅
Molecular Mass
279.6494696
Exact Mass
279.04985765
Charge
0
InChI
InChI=1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)
InChIKey
IGFTZEOFHWPCDL-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1cc(ccc1Cl)C(F)(F)F)NC(=N)N
Isomeric Smiles
c1(ccc(c(c1)NC(=N)NC(=N)N)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-1.9115595
LogD (pH = 7.4)
-0.13413307
Log P
2.2079563
Molar Refractivity
83.6849
Polarizability
22.128849
Polar Surface Area
97.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.17
LOG S
-4.06
Solubility (Water)
2.46e-02 g/l
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
References
Bioactivity
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