Geometry & MOs

Info

ID:	41928
PubChem CID:	8147846
Reduced:	FOSN3C23H23 (1)
Stoich.:	ABCD3E23F23 (1)
Weight, g/mol:	407.146762
ΔH_f, kcal/mol:	-1.73
Dipole, Da:	7.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816468
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-6-phenyl-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=C(S3)C4=CC=CC=C4)C(=O)N2

DOS

IR

Vibrations