Geometry & MOs

Info

ID:	42516
PubChem CID:	8149651
Reduced:	FOSN4C23H29 (1)
Stoich.:	ABCD4E23F29 (1)
Weight, g/mol:	428.204611
ΔH_f, kcal/mol:	-55.97
Dipole, Da:	1.54
IP(EA), eV:	-8.71(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[C@@H](C)CC1=C(SC2=C1C(=O)NC(=N2)CN3CCN(CC3)C4=CC=C(C=C4)F)C

DOS

IR

Vibrations