Geometry & MOs

Info

ID:	14090
PubChem CID:	403921
Reduced:	BrNSO5H12C16 (1)
Stoich.:	ABCD5E12F16 (1)
Weight, g/mol:	408.96196
ΔH_f, kcal/mol:	-118.72
Dipole, Da:	4.24
IP(EA), eV:	-8.69(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-bromo-9-(3,4-dimethoxyphenyl)-5-oxa-10-thia-3-azatricyclo[6.3.0.02,6]undeca-1(11),8-diene-4,7-dione

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=C3C(=C(S2)Br)C4C(C3=O)OC(=O)N4)OC

DOS

IR

Vibrations