Geometry & MOs

Info

ID:	141292
PubChem CID:	52854741
Reduced:	N2O2C21H33 (1)
Stoich.:	A2B2C21D33 (1)
Weight, g/mol:	424.185887
ΔH_f, kcal/mol:	-35.19
Dipole, Da:	3.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752347
Charge, e:	1

Chem-info

IUPAC name:

[2-(2-fluorophenyl)-1,3-thiazol-5-yl]-[4-(3-phenylpropyl)-1,4-diazepan-4-ium-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N1CCC[NH+](CC1)CCCC2=CC=CC=C2)OCC3CC3

DOS

IR

Vibrations