Geometry & MOs

Info

ID:	31735
PubChem CID:	3288074
Reduced:	ClN2O2C7H8 (1)
Stoich.:	AB2C2D7E8 (1)
Weight, g/mol:	443.177982
ΔH_f, kcal/mol:	9.59
Dipole, Da:	6.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.836138
Charge, e:	0

Chem-info

IUPAC name:

4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC[N+]1=C(C=CC(=C1)[N+](=O)[O-])Cl

DOS

IR

Vibrations