Geometry & MOs

Info

ID:	243116
PubChem CID:	99215725
Reduced:	FSO2N3C22H22 (1)
Stoich.:	ABC2D3E22F22 (1)
Weight, g/mol:	437.16779
ΔH_f, kcal/mol:	-37.91
Dipole, Da:	4.64
IP(EA), eV:	-8.74(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-N-[(2R)-3-methyl-1-[4-(3-methylbutyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)F)C2=CSC(=N2)NC(=O)[C@H]3CCCN3CC4=CC=CC=C4

DOS

IR

Vibrations