Geometry & MOs

Info

ID:	153511
PubChem CID:	56312746
Reduced:	ClFN2O2C21H24 (1)
Stoich.:	ABC2D2E21F24 (1)
Weight, g/mol:	444.113076
ΔH_f, kcal/mol:	-83.57
Dipole, Da:	5.42
IP(EA), eV:	-8.83(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone

Drug info:

PubChemData

Smile

CC(C(=O)N1CCCN(CC1)CC2=CC=CC=C2F)OC3=CC=CC=C3Cl

DOS

IR

Vibrations