Geometry & MOs

Info

ID:	42741
PubChem CID:	8149940
Reduced:	OSN3C19H30 (1)
Stoich.:	ABC3D19E30 (1)
Weight, g/mol:	347.203134
ΔH_f, kcal/mol:	-42.41
Dipole, Da:	7.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.823103
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H](C)CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCC(CC3)C)C

DOS

IR

Vibrations