Geometry & MOs

Info

ID:	41444
PubChem CID:	8145895
Reduced:	ClSN5C21H25 (1)
Stoich.:	ABC5D21E25 (1)
Weight, g/mol:	372.122728
ΔH_f, kcal/mol:	99.53
Dipole, Da:	2.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.788120
Charge, e:	1

Chem-info

IUPAC name:

1-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-nitroindazole

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl)C

DOS

IR

Vibrations