Geometry & MOs

Info

ID:	170580
PubChem CID:	75256153
Reduced:	ClSN3O4H21C23 (1)
Stoich.:	ABC3D4E21F23 (1)
Weight, g/mol:	455.09512
ΔH_f, kcal/mol:	-101.72
Dipole, Da:	2.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.918349
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(3-fluorophenyl)acetamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)CN2C(=O)C3C(=[N+](C2=O)CC(=O)NC4=CC(=CC=C4)Cl)C=CS3

DOS

IR

Vibrations