Geometry & MOs

Info

ID:	417600
PubChem CID:	135102191
Reduced:	S2O3N4C13H18 (1)
Stoich.:	A2B3C4D13E18 (1)
Weight, g/mol:	349.234097
ΔH_f, kcal/mol:	-64.24
Dipole, Da:	7.04
IP(EA), eV:	-8.75(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[cyclopentyl(methyl)amino]-1-[4-(4,4,4-trifluorobutyl)-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC2=C3C=CSC3=NC=N2

DOS

IR

Vibrations