Geometry & MOs

Info

ID:	133314
PubChem CID:	51508084
Reduced:	FSO2N6H16C23 (1)
Stoich.:	ABC2D6E16F23 (1)
Weight, g/mol:	419.190558
ΔH_f, kcal/mol:	35.63
Dipole, Da:	4.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816086
Charge, e:	1

Chem-info

IUPAC name:

1-[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)NC(=O)[C@]23C(=C(NC4=C3C(=NC(=N4)SCC5=CC(=CC=C5)F)[O-])N)C#N

DOS

IR

Vibrations