Geometry & MOs

Info

ID:	176546
PubChem CID:	76064778
Reduced:	O3N4C30H32 (1)
Stoich.:	A3B4C30D32 (1)
Weight, g/mol:	171.100777
ΔH_f, kcal/mol:	-30.48
Dipole, Da:	5.58
IP(EA), eV:	-9.0(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

Drug info:

PubChemData

Smile

CC(C)(C)CC1=NC2C(NNC(=O)C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C5=CC=CC=C5

DOS

IR

Vibrations