Geometry & MOs

Info

ID:	193274
PubChem CID:	78368151
Reduced:	O3N5C23H26 (1)
Stoich.:	A3B5C23D26 (1)
Weight, g/mol:	434.155866
ΔH_f, kcal/mol:	-55.85
Dipole, Da:	9.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.910191
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)N2C(=CC(=C2C)C(=O)C[N+]3=CN=C4C3C(=O)N(C(=O)N4C)C)C)C

DOS

IR

Vibrations