Geometry & MOs

Info

ID:	141477
PubChem CID:	52880788
Reduced:	ClSN2O3F6H10C16 (1)
Stoich.:	ABC2D3E6F10G16 (1)
Weight, g/mol:	449.21147
ΔH_f, kcal/mol:	-372.21
Dipole, Da:	1.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.131280
Charge, e:	0

Chem-info

IUPAC name:

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC(=NC1=CC(=C(C=C1)NS(=O)(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)Cl)[O-]

DOS

IR

Vibrations