Geometry & MOs

Info

ID:	186184
PubChem CID:	77400099
Reduced:	N3O4C28H31 (1)
Stoich.:	A3B4C28D31 (1)
Weight, g/mol:	341.99253
ΔH_f, kcal/mol:	-93.02
Dipole, Da:	4.5
IP(EA), eV:	-8.56(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-bromophenyl)-2-oxoethyl] thiane-3-carboxylate

Drug info:

PubChemData

Smile

CC(C=CC1=C(N=C2C3=C(C4=CC=CC=C4C2=N1)OC(C(C3)O)(C)C)C=C)C(=O)N5CCOCC5

DOS

IR

Vibrations