Geometry & MOs

Info

ID:	48036
PubChem CID:	10536730
Reduced:	NH11C15 (1)
Stoich.:	AB11C15 (1)
Weight, g/mol:	217.09636
ΔH_f, kcal/mol:	71.82
Dipole, Da:	3.96
IP(EA), eV:	-9.41(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(8-oxo-4,7-dihydroimidazo[4,5-d][1,3]diazepin-1-yl)butanenitrile

Drug info:

PubChemData

Smile

C1C2=CC=CC=C2C(C3=CC=CC=C31)C#N

DOS

IR

Vibrations