Geometry & MOs

Info

ID:	67179
PubChem CID:	46506013
Reduced:	O6N7C21H21 (1)
Stoich.:	A6B7C21D21 (1)
Weight, g/mol:	466.160082
ΔH_f, kcal/mol:	41.29
Dipole, Da:	8.71
IP(EA), eV:	-9.45(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(5-methyl-3-nitropyrazol-1-yl)-N-[3-nitro-5-[(Z)-1-phenylethylideneamino]oxyphenyl]butanamide

Drug info:

PubChemData

Smile

CC1=CC(=NN1CCCC(=O)NC2=CC(=CC(=C2)O/N=C(/C)\C3=CC=NC=C3)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations