Geometry & MOs

Info

ID:	153423
PubChem CID:	56312616
Reduced:	FON6C21H23 (1)
Stoich.:	ABC6D21E23 (1)
Weight, g/mol:	426.162267
ΔH_f, kcal/mol:	38.76
Dipole, Da:	6.41
IP(EA), eV:	-8.97(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)N2CCCN(CC2)CC3=CC=CC=C3F)N4C=NN=N4

DOS

IR

Vibrations