Geometry & MOs

Info

ID:	329400
PubChem CID:	126736216
Reduced:	OCl2N3C12H13 (1)
Stoich.:	AB2C3D12E13 (1)
Weight, g/mol:	326.145285
ΔH_f, kcal/mol:	-4.6
Dipole, Da:	3.79
IP(EA), eV:	-9.36(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS)-8-(3-methylsulfanylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine

Drug info:

PubChemData

Smile

C1C2CNCC(N2C3=CC=CC=C3NC1=O)(Cl)Cl

DOS

IR

Vibrations