Geometry & MOs

Info

ID:	161092
PubChem CID:	57390737
Reduced:	Br2N3H9C16 (1)
Stoich.:	A2B3C9D16 (1)
Weight, g/mol:	432.150764
ΔH_f, kcal/mol:	101.4
Dipole, Da:	6.36
IP(EA), eV:	-9.08(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,4-dimethoxyphenyl)-12-ethyl-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=NC3=C4C=CC(=CC4=NC=C3N2)Br)Br

DOS

IR

Vibrations