Geometry & MOs

Info

ID:	153812
PubChem CID:	56313127
Reduced:	FOSN2C22H23 (1)
Stoich.:	ABCD2E22F23 (1)
Weight, g/mol:	400.26384
ΔH_f, kcal/mol:	-31.63
Dipole, Da:	4.91
IP(EA), eV:	-8.65(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(SC2=CC=CC=C12)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations