Geometry & MOs

Info

ID:	60888
PubChem CID:	26702886
Reduced:	SF2N2O4C23H26 (1)
Stoich.:	AB2C2D4E23F26 (1)
Weight, g/mol:	491.11489
ΔH_f, kcal/mol:	-213.35
Dipole, Da:	6.21
IP(EA), eV:	-8.72(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@H]2CCCN2C(=O)C3CCN(CC3)S(=O)(=O)C4=CC(=C(C=C4)F)F

DOS

IR

Vibrations