Geometry & MOs

Info

ID:	154232
PubChem CID:	56313638
Reduced:	FOSN3C20H26 (1)
Stoich.:	ABCD3E20F26 (1)
Weight, g/mol:	423.170668
ΔH_f, kcal/mol:	-55.63
Dipole, Da:	2.41
IP(EA), eV:	-8.68(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=NC(=C(S1)C(=O)N2CCCN(CC2)CC3=CC=CC=C3F)C

DOS

IR

Vibrations