Geometry & MOs

Info

ID:	217257
PubChem CID:	85087510
Reduced:	BrN2C18H23 (1)
Stoich.:	AB2C18D23 (1)
Weight, g/mol:	347.101839
ΔH_f, kcal/mol:	17.5
Dipole, Da:	4.65
IP(EA), eV:	-8.17(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-3-[(4-nitrophenyl)methylidene]-6H-[1,2,4]triazepino[2,3-a]benzimidazol-4-one

Drug info:

PubChemData

Smile

CC12CCCN(C1C3=C(CC2)NC4=CC=CC=C43)CCBr

DOS

IR

Vibrations