Geometry & MOs

Info

ID:	135997
PubChem CID:	51963842
Reduced:	SO2N3C17H21 (1)
Stoich.:	AB2C3D17E21 (1)
Weight, g/mol:	389.210127
ΔH_f, kcal/mol:	-37.5
Dipole, Da:	5.82
IP(EA), eV:	-8.55(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[[4-[(5-fluoro-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Drug info:

PubChemData

Smile

CSC1=NC=CN1C2=CC=C(C=C2)C(=O)NCC[C@H]3CCCO3

DOS

IR

Vibrations