Geometry & MOs

Info

ID:	154671
PubChem CID:	56314161
Reduced:	FN4O4C22H27 (1)
Stoich.:	AB4C4D22E27 (1)
Weight, g/mol:	415.154349
ΔH_f, kcal/mol:	-92.69
Dipole, Da:	6.56
IP(EA), eV:	-8.79(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

Drug info:

PubChemData

Smile

COCCNC1=C(C=C(C=C1)C(=O)N2CCCN(CC2)CC3=CC=CC=C3F)[N+](=O)[O-]

DOS

IR

Vibrations