Geometry & MOs

Info

ID:	164536
PubChem CID:	74414440
Reduced:	ClOSN3C19H23 (1)
Stoich.:	ABCD3E19F23 (1)
Weight, g/mol:	422.1617
ΔH_f, kcal/mol:	2.44
Dipole, Da:	8.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.134546
Charge, e:	1

Chem-info

IUPAC name:

3-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-5H-pyrido[1,2-a]pyrimidin-5-ium-4-one

Drug info:

PubChemData

Smile

C1CC(C[NH+](C1)CC2=CC=C(C=C2)Cl)NC(=O)CSC3=CC=CC=N3

DOS

IR

Vibrations