Geometry & MOs

Info

ID:	365062
PubChem CID:	127316776
Reduced:	SN3O3C17H31 (1)
Stoich.:	AB3C3D17E31 (1)
Weight, g/mol:	397.152573
ΔH_f, kcal/mol:	-153.56
Dipole, Da:	5.12
IP(EA), eV:	-8.75(0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone

Drug info:

PubChemData

Smile

CCCS(=O)(=O)N1CCCCC1C(=O)N2CC3CCCN3CC2C

DOS

IR

Vibrations