Geometry & MOs

Info

ID:	235350
PubChem CID:	92309533
Reduced:	SN5C18H21 (1)
Stoich.:	AB5C18D21 (1)
Weight, g/mol:	340.215078
ΔH_f, kcal/mol:	121.6
Dipole, Da:	7.76
IP(EA), eV:	-8.28(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(11S,11aS)-N-cycloheptyl-6-oxo-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizine-11-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H]([C@@H]1C)NC2=C(N=C3N2NC=C3C#N)C4=CC=CS4

DOS

IR

Vibrations