Geometry & MOs

Info

ID:	133157
PubChem CID:	51485658
Reduced:	N3O5C18H20 (1)
Stoich.:	A3B5C18D20 (1)
Weight, g/mol:	377.12681
ΔH_f, kcal/mol:	-56.55
Dipole, Da:	12.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.858463
Charge, e:	1

Chem-info

IUPAC name:

1,3-benzodioxol-5-ylmethyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylazanium

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC2=C(C=C1)OCO2)CC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations