Geometry & MOs

Info

ID:	59995
PubChem CID:	26652605
Reduced:	ClON2C20H22 (1)
Stoich.:	ABC2D20E22 (1)
Weight, g/mol:	480.258635
ΔH_f, kcal/mol:	33.68
Dipole, Da:	10.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.166823
Charge, e:	3

Chem-info

IUPAC name:

N-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1)[NH+](C)CC2=C(N=C3C=C(C=CC3=C2)OC)Cl

DOS

IR

Vibrations