Geometry & MOs

Info

ID:	399194
PubChem CID:	135038603
Reduced:	Cl2H4N5C6 (1)
Stoich.:	A2B4C5D6 (1)
Weight, g/mol:	191.131014
ΔH_f, kcal/mol:	116.56
Dipole, Da:	2.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.128006
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methyl-7,8,9,9a-tetrahydro-6H-quinolizin-3-yl)ethanone

Drug info:

PubChemData

Smile

CC1=C(C(=NC(=C1Cl)N=[N+]=[N-])[NH])Cl

DOS

IR

Vibrations