Geometry & MOs

Info

ID:	14632
PubChem CID:	416404
Reduced:	BrN3H12C18 (1)
Stoich.:	AB3C12D18 (1)
Weight, g/mol:	349.02146
ΔH_f, kcal/mol:	158.35
Dipole, Da:	7.1
IP(EA), eV:	-8.3(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-2,10,12-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),3,5,7,9,12,14,17,19-nonaene

Drug info:

PubChemData

Smile

C1=CC2C=CC3=NC4C(=C5C=C(C=CC5=N4)Br)NC3=C2C=C1

DOS

IR

Vibrations