Molecule

ID:38289

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆Cl₂FN₃
Molecular Mass
304.1906432
Exact Mass
303.07053111
Charge
0
InChI
InChI=1S/C13H14FN3.2ClH/c14-10-3-1-9(2-4-10)11-7-15-8-12(11)13-5-6-16-17-13;;/h1-6,11-12,15H,7-8H2,(H,16,17);2*1H/t11-,12+;;/m0../s1
InChIKey
XBBDZYBMPRMHFX-UVDYRLMLSA-N
Canonic Smiles
Fc1ccc(cc1)[C@@H]1CNC[C@H]1c1cc[nH]n1.Cl.Cl
Isomeric Smiles
[C@H]1(c2n[nH]cc2)[C@H](c2ccc(cc2)F)CNC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.053513
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.3711762
LogD (pH = 7.4)
-1.0602014
Log P
1.8651954
Molar Refractivity
64.7965
Polarizability
24.38879
Polar Surface Area
40.71
Rotatable Bonds
2
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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