Geometry & MOs

Info

ID:	388489
PubChem CID:	134989301
Reduced:	BClS3N6C48H60 (1)
Stoich.:	ABC3D6E48F60 (1)
Weight, g/mol:	316.04365
ΔH_f, kcal/mol:	211.93
Dipole, Da:	6.36
IP(EA), eV:	-8.12(-2.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

12-iodo-11-azabicyclo[6.5.0]trideca-1(8),10,12-trien-10-amine

Drug info:

PubChemData

Smile

B1(N2C3=C4C=CC(=CC4=C2N=C5N1C(=NC6=NC(=N3)C7=C6C=CC(=C7)SCCCCCCCC)C8=C5C=C(C=C8)SCCCCCCCC)SCCCCCCCC)Cl

DOS

IR

Vibrations