Geometry & MOs

Info

ID:	175308
PubChem CID:	75881092
Reduced:	BrSO2N3C21H27 (1)
Stoich.:	ABC2D3E21F27 (1)
Weight, g/mol:	463.09291
ΔH_f, kcal/mol:	-51.02
Dipole, Da:	3.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.964432
Charge, e:	0

Chem-info

IUPAC name:

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[6-(2-methylmorpholin-4-yl)pyridin-3-yl]methyl]acetamide

Drug info:

PubChemData

Smile

CC1CN(CCO1)C2=[NH+]C=C(C=C2)CNC(=O)CSC3=C(C=C(C(=C3)C)Br)C

DOS

IR

Vibrations