Geometry & MOs

Info

ID:	390069
PubChem CID:	134996904
Reduced:	NSC21H21 (1)
Stoich.:	ABC21D21 (1)
Weight, g/mol:	310.168128
ΔH_f, kcal/mol:	85.88
Dipole, Da:	0.45
IP(EA), eV:	-8.2(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

16-(2-methoxyethyl)-8-oxo-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5-triene-4-carbonitrile

Drug info:

PubChemData

Smile

C1CCC(=CC1)S/N=C(/C=C/C2=CC=CC=C2)\C3=CC=CC=C3

DOS

IR

Vibrations