Geometry & MOs

Info

ID:	138637
PubChem CID:	52398812
Reduced:	O3N5C18H18 (1)
Stoich.:	A3B5C18D18 (1)
Weight, g/mol:	276.196354
ΔH_f, kcal/mol:	9.35
Dipole, Da:	14.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.819983
Charge, e:	1

Chem-info

IUPAC name:

1-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methyl]-3,4-dihydro-2H-pyrrol-1-ium

Drug info:

PubChemData

Smile

C1CCC(CC1)N2C3=C(C=C(C=N3)C(=O)[O-])N(C2=O)CC4=NC=CC=N4

DOS

IR

Vibrations