Geometry & MOs

Info

ID:	41366
PubChem CID:	8145732
Reduced:	FO2N5C18H19 (1)
Stoich.:	AB2C5D18E19 (1)
Weight, g/mol:	355.144453
ΔH_f, kcal/mol:	59.81
Dipole, Da:	6.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.872926
Charge, e:	0

Chem-info

IUPAC name:

1-[[4-(4-fluorophenyl)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=C(C=C4)F

DOS

IR

Vibrations