Geometry & MOs

Info

ID:	324670
PubChem CID:	126678111
Reduced:	N3O3C23H33 (1)
Stoich.:	A3B3C23D33 (1)
Weight, g/mol:	243.162314
ΔH_f, kcal/mol:	-80.87
Dipole, Da:	4.35
IP(EA), eV:	-8.64(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E,5S)-3-ethylidene-4,5-dimethyl-1,2,4,5,6a,10a-hexahydro-[1]benzofuro[3,2-c]azepine

Drug info:

PubChemData

Smile

CCCN(C1=NC2=CC=CC=C2N1CCOC)/C(=C/C(=C\C)/C(=O)OC)/C(C)C

DOS

IR

Vibrations