Geometry & MOs

Info

ID:	140779
PubChem CID:	52758759
Reduced:	O4N5C19H28 (1)
Stoich.:	A4B5C19D28 (1)
Weight, g/mol:	390.214129
ΔH_f, kcal/mol:	-37.73
Dipole, Da:	4.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753686
Charge, e:	1

Chem-info

IUPAC name:

3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-ium-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)CC[NH+]2CCN(CC2)CC(=O)NC3CC3

DOS

IR

Vibrations