Geometry & MOs

Info

ID:	140620
PubChem CID:	52730822
Reduced:	O3N4H23C25 (1)
Stoich.:	A3B4C23D25 (1)
Weight, g/mol:	439.195465
ΔH_f, kcal/mol:	-3.04
Dipole, Da:	5.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803669
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)OC2=CC=CC=C2NC(=O)C3=CC(=CC=C3)NC(=O)CC[N+]4=CNC=C4

DOS

IR

Vibrations