Geometry & MOs

Info

ID:	39740
PubChem CID:	8142107
Reduced:	O2N3C21H32 (1)
Stoich.:	A2B3C21D32 (1)
Weight, g/mol:	366.218152
ΔH_f, kcal/mol:	-76.34
Dipole, Da:	4.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754559
Charge, e:	1

Chem-info

IUPAC name:

N-(2,3-dimethylphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=O)C[NH+]2CCN(CC2)C(=O)C3CCCCC3)C

DOS

IR

Vibrations