Geometry & MOs

Info

ID:	132787
PubChem CID:	51421021
Reduced:	FSN3O3C27H29 (1)
Stoich.:	ABC3D3E27F29 (1)
Weight, g/mol:	356.209137
ΔH_f, kcal/mol:	-77.06
Dipole, Da:	1.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754459
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-chlorocyclohexyl)methyl]-5-piperidin-4-yl-2,3a,4,5,6,7a-hexahydro-1H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N([C@@H]3[C@@H]2C[NH+](CC3)C)C(=O)C4=CC=CC=C4NS(=O)(=O)C5=C(C=C(C=C5)F)C

DOS

IR

Vibrations