Geometry & MOs

Info

ID:	217815
PubChem CID:	85088427
Reduced:	BrNSO3H12C18 (1)
Stoich.:	ABCD3E12F18 (1)
Weight, g/mol:	401.94699
ΔH_f, kcal/mol:	-40.98
Dipole, Da:	2.78
IP(EA), eV:	-9.56(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

15-iodo-3-methyl-16-thia-2,4,5,11-tetrazatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),3,5,14-tetraene-12-thione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)CN2C(=O)C(=CC3=CC=C(C=C3)Br)SC2=O

DOS

IR

Vibrations