Geometry & MOs

Info

ID:	174193
PubChem CID:	75737852
Reduced:	O4N5C25H32 (1)
Stoich.:	A4B5C25D32 (1)
Weight, g/mol:	402.19483
ΔH_f, kcal/mol:	-96.83
Dipole, Da:	5.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752081
Charge, e:	1

Chem-info

IUPAC name:

[2-[2-[(2-chlorobenzoyl)amino]propanoylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)N2CC[NH+](CC2)C)NC(=O)CN3C(=O)C(NC3=O)(C)C4=CC=C(C=C4)OC

DOS

IR

Vibrations