Geometry & MOs

Info

ID:	41727
PubChem CID:	8146988
Reduced:	OSN4C22H23 (1)
Stoich.:	ABC4D22E23 (1)
Weight, g/mol:	390.151433
ΔH_f, kcal/mol:	54.45
Dipole, Da:	13.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.952459
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CN1C=CC=C1[C@H]2CCC[NH+]2CC3=NC4=C(C=C(S4)C5=CC=CC=C5)C(=O)N3

DOS

IR

Vibrations