Geometry & MOs

Info

ID:	133825
PubChem CID:	51595667
Reduced:	O2N3C23H30 (1)
Stoich.:	A2B3C23D30 (1)
Weight, g/mol:	445.12391
ΔH_f, kcal/mol:	-9.81
Dipole, Da:	6.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.065637
Charge, e:	1

Chem-info

IUPAC name:

[2-(2-bromoanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]azanium

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)[C@@H](C)[NH+](C)CC2=C(NC3=C2C=CC=N3)[C@H]4CCCO4

DOS

IR

Vibrations