Geometry & MOs

Info

ID:	67231
PubChem CID:	46506108
Reduced:	BrSN3O6C22H30 (1)
Stoich.:	ABC3D6E22F30 (1)
Weight, g/mol:	591.10387
ΔH_f, kcal/mol:	-260.77
Dipole, Da:	8.27
IP(EA), eV:	-9.21(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]propan-1-one

Drug info:

PubChemData

Smile

CCC(=O)N1CCC2=CC(=C(C=C21)S(=O)(=O)CCC(=O)NC3CCN(CC3)C(=O)OCC)Br

DOS

IR

Vibrations