Geometry & MOs

Info

ID:	41755
PubChem CID:	8147036
Reduced:	FSN3O3C20H21 (1)
Stoich.:	ABC3D3E20F21 (1)
Weight, g/mol:	396.118201
ΔH_f, kcal/mol:	-82.06
Dipole, Da:	17.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.793872
Charge, e:	1

Chem-info

IUPAC name:

cyclopropyl-[(2-fluorophenyl)methyl]-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]azanium

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)C[NH+](CC3=CC=CC=C3F)C4CC4)C(=O)OC

DOS

IR

Vibrations