Geometry & MOs

Info

ID:	156911
PubChem CID:	56394860
Reduced:	N5O5C20H21 (1)
Stoich.:	A5B5C20D21 (1)
Weight, g/mol:	444.151907
ΔH_f, kcal/mol:	-95.53
Dipole, Da:	6.34
IP(EA), eV:	-9.07(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)N2CCCC2C(=O)NC3=CC(=CC=C3)NC(=O)N)[N+](=O)[O-]

DOS

IR

Vibrations