Geometry & MOs

Info

ID:	307097
PubChem CID:	125267563
Reduced:	FOSN4H21C23 (1)
Stoich.:	ABCD4E21F23 (1)
Weight, g/mol:	407.16452
ΔH_f, kcal/mol:	29.08
Dipole, Da:	2.67
IP(EA), eV:	-8.59(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(1,3-benzodioxol-5-yl)-4H-pyrazol-3-yl]-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H](SC2=NC(=CN12)C3=CC=C(C=C3)F)CNC(=O)CC4=C5C=CC=CC5=NC4

DOS

IR

Vibrations