Geometry & MOs

Info

ID:	38350
PubChem CID:	8032020
Reduced:	SCl2O2N3C17H24 (1)
Stoich.:	AB2C2D3E17F24 (1)
Weight, g/mol:	374.223238
ΔH_f, kcal/mol:	-81.66
Dipole, Da:	4.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.111386
Charge, e:	1

Chem-info

IUPAC name:

butyl-[2-[(4R)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]azanium

Drug info:

PubChemData

Smile

CC[C@@H]1N([C@H](CS1)C(=O)NCC[NH+](C)C)C(=O)C2=C(C=C(C=C2)Cl)Cl

DOS

IR

Vibrations