Geometry & MOs

Info

ID:	308457
PubChem CID:	125333159
Reduced:	SF2N3O3H19C22 (1)
Stoich.:	AB2C3D3E19F22 (1)
Weight, g/mol:	443.111519
ΔH_f, kcal/mol:	-94.05
Dipole, Da:	5.48
IP(EA), eV:	-8.87(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCS[C@@H]1C2=C(C=CC(=C2)F)F)C(=O)C3=NN=C(C3)C4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations