Geometry & MOs

Info

ID:	308456
PubChem CID:	125333158
Reduced:	BrO6H7C24 (1)
Stoich.:	AB6C7D24 (1)
Weight, g/mol:	443.111519
ΔH_f, kcal/mol:	-126.79
Dipole, Da:	0.98
IP(EA), eV:	-9.87(-3.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(1,3-benzodioxol-5-yl)-4H-pyrazol-3-yl]-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone

Drug info:

PubChemData

Smile

C1=CC2=C3C(=CC=C4C3=C1C5=C6C4=C(C=C7C6=C(C=C5)C(=O)OC7=O)Br)C(=O)OC2=O

DOS

IR

Vibrations