Geometry & MOs

Info

ID:	153912
PubChem CID:	56313248
Reduced:	FSN3O4H18C21 (1)
Stoich.:	ABC3D4E18F21 (1)
Weight, g/mol:	412.188624
ΔH_f, kcal/mol:	-100.64
Dipole, Da:	4.79
IP(EA), eV:	-9.09(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)NC(=O)/C=C/C2=CC(=C(C=C2)OC3=CN=CC=C3)F)CS(=O)(=O)N

DOS

IR

Vibrations