Geometry & MOs

Info

ID:	195346
PubChem CID:	78676145
Reduced:	N3O5C19H24 (1)
Stoich.:	A3B5C19D24 (1)
Weight, g/mol:	403.223297
ΔH_f, kcal/mol:	-68.55
Dipole, Da:	15.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.927800
Charge, e:	1

Chem-info

IUPAC name:

(3,4-dimethoxyphenyl)methyl-[1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC=C1[N+](=O)[O-])[NH+](C)CC2=CC(=C(C=C2)OC)OC

DOS

IR

Vibrations