Molecule

ID:71972

General Information
Structure
Molecular Formula
C₉H₁₄Cl₃FN₄
Molecular Mass
303.5916632
Exact Mass
302.02680773
Charge
0
InChI
InChI=1S/C9H12ClFN4.2ClH/c10-9-13-5-7(11)8(14-9)15-3-1-6(12)2-4-15;;/h5-6H,1-4,12H2;2*1H
InChIKey
FACMWULDOGJGOS-UHFFFAOYSA-N
Canonic Smiles
NC1CCN(CC1)c1nc(Cl)ncc1F.Cl.Cl
Isomeric Smiles
c1nc(nc(c1F)N1CCC(CC1)N)Cl.Cl.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0048084
LogD (pH = 7.4)
-1.4705803
Log P
1.0146669
Molar Refractivity
58.5612
Polarizability
21.44503
Polar Surface Area
55.04
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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