Geometry & MOs

Info

ID:	137986
PubChem CID:	52295192
Reduced:	ON2C17H26 (1)
Stoich.:	AB2C17D26 (1)
Weight, g/mol:	423.230863
ΔH_f, kcal/mol:	-51.41
Dipole, Da:	1.92
IP(EA), eV:	-8.83(0.88)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-1-(4-benzyl-1,4-diazepan-4-ium-1-yl)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

C[C@@H]1C2=CC=CN2CCN1C(=O)CCC3CCCCC3

DOS

IR

Vibrations