Geometry & MOs

Info

ID:	42023
PubChem CID:	8148173
Reduced:	FOSN3C21H25 (1)
Stoich.:	ABCD3E21F25 (1)
Weight, g/mol:	399.087533
ΔH_f, kcal/mol:	-36.08
Dipole, Da:	6.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.819305
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[(4-fluorophenyl)methyl-methylamino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)[NH+](C)CC4=CC=C(C=C4)F

DOS

IR

Vibrations