Geometry & MOs

Info

ID:	142443
PubChem CID:	53034797
Reduced:	BrSN2O2H17C21 (1)
Stoich.:	ABC2D2E17F21 (1)
Weight, g/mol:	443.130363
ΔH_f, kcal/mol:	21.11
Dipole, Da:	4.65
IP(EA), eV:	-8.82(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-5-propan-2-ylbenzo[b][1,4]benzothiazepin-6-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1OC(=O)C2=CC3=C(S2)N(N=C3C)C4=CC=CC=C4)C)Br

DOS

IR

Vibrations