Geometry & MOs

Info

ID:

121050

PubChem CID:

50754303

Reduced:

ClSF3N5H11C19 (1)

Stoich.:

ABC3D5E11F19 (1)

Weight, g/mol:

451.082699

ΔHf, kcal/mol:

-30.63

Dipole, Da:

5.22

IP(EA), eV:

 -9.31(-2.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-(difluoromethyl)-4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

Drug info:

PubChemData

Smile

CC1=CC(=NC2=C1C3=C(S2)C4=NC(=NN4C=N3)CC5=CC=C(C=C5)Cl)C(F)(F)F

DOS

IR

Vibrations