Geometry & MOs

Info

ID:	187120
PubChem CID:	77531789
Reduced:	N2Cl3C7H8 (1)
Stoich.:	A2B3C7D8 (1)
Weight, g/mol:	516.175516
ΔH_f, kcal/mol:	5.9
Dipole, Da:	1.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.939964
Charge, e:	0

Chem-info

IUPAC name:

2-(2,4-difluorophenyl)-3-[5-[(1,1-dioxothian-4-yl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

Drug info:

PubChemData

Smile

C1=C(N=C(C=[N+]1CCl)CCl)CCl

DOS

IR

Vibrations