Geometry & MOs

Info

ID:	41445
PubChem CID:	8145899
Reduced:	ClO2N5C18H19 (1)
Stoich.:	AB2C5D18E19 (1)
Weight, g/mol:	371.114903
ΔH_f, kcal/mol:	95.96
Dipole, Da:	5.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.873452
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C3=C(C=CC(=C3)[N+](=O)[O-])C=N2)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations