Geometry & MOs

Info

ID:	41934
PubChem CID:	8147866
Reduced:	FSO2N3C21H21 (1)
Stoich.:	ABC2D3E21F21 (1)
Weight, g/mol:	397.126026
ΔH_f, kcal/mol:	-29.99
Dipole, Da:	8.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.883166
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(C)[C@H](C1=CC=C(C=C1)F)[NH2+]CC2=NC3=C(C(=CS3)C4=CC=CO4)C(=O)N2

DOS

IR

Vibrations