Geometry & MOs

Info

ID:	153816
PubChem CID:	56313131
Reduced:	FN3O6C22H26 (1)
Stoich.:	AB3C6D22E26 (1)
Weight, g/mol:	425.157326
ΔH_f, kcal/mol:	-151.44
Dipole, Da:	6.88
IP(EA), eV:	-9.01(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanone

Drug info:

PubChemData

Smile

COC1=C(C(=C(C(=C1)C(=O)N2CCCN(CC2)CC3=CC=CC=C3F)[N+](=O)[O-])OC)OC

DOS

IR

Vibrations