Geometry & MOs

Info

ID:	153815
PubChem CID:	56313130
Reduced:	FOS2N3C21H22 (1)
Stoich.:	ABC2D3E21F22 (1)
Weight, g/mol:	447.180564
ΔH_f, kcal/mol:	-3.45
Dipole, Da:	1.87
IP(EA), eV:	-8.76(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC=CS2)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations