Geometry & MOs

Info

ID:	133964
PubChem CID:	51620958
Reduced:	BrO2N4C18H24 (1)
Stoich.:	AB2C4D18E24 (1)
Weight, g/mol:	441.26658
ΔH_f, kcal/mol:	10.84
Dipole, Da:	2.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.847844
Charge, e:	1

Chem-info

IUPAC name:

(2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-4-ium-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide

Drug info:

PubChemData

Smile

CC1=CC(=NO1)C[NH+]2CCN(CC2)[C@H](C)C(=O)NC3=CC=C(C=C3)Br

DOS

IR

Vibrations