Geometry & MOs

Info

ID:	153707
PubChem CID:	56313007
Reduced:	FN2O2C21H25 (1)
Stoich.:	AB2C2D21E25 (1)
Weight, g/mol:	406.21689
ΔH_f, kcal/mol:	-87.42
Dipole, Da:	4.21
IP(EA), eV:	-8.94(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N2CCCN(CC2)CC3=CC=CC=C3F)OC

DOS

IR

Vibrations