Geometry & MOs

Info

ID:	154454
PubChem CID:	56313895
Reduced:	BrFON3C22H23 (1)
Stoich.:	ABCD3E22F23 (1)
Weight, g/mol:	423.170668
ΔH_f, kcal/mol:	-21.99
Dipole, Da:	4.76
IP(EA), eV:	-8.55(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C(=C1C(=O)N3CCCN(CC3)CC4=CC=CC=C4F)Br

DOS

IR

Vibrations