Geometry & MOs

Info

ID:	359739
PubChem CID:	127299686
Reduced:	S2N3O4C16H23 (1)
Stoich.:	A2B3C4D16E23 (1)
Weight, g/mol:	246.173213
ΔH_f, kcal/mol:	-163.2
Dipole, Da:	5.76
IP(EA), eV:	-9.82(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1H-pyrrol-3-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

Drug info:

PubChemData

Smile

C1CCC(C(C1)C(=O)NCC2=NC=CS2)C(=O)NC3CCS(=O)(=O)C3

DOS

IR

Vibrations