Geometry & MOs

Info

ID:	364022
PubChem CID:	127313693
Reduced:	OSN4H20C21 (1)
Stoich.:	ABC4D20E21 (1)
Weight, g/mol:	315.115381
ΔH_f, kcal/mol:	55.31
Dipole, Da:	2.31
IP(EA), eV:	-9.1(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

Drug info:

PubChemData

Smile

C1CN(CC2=NC=NC=C21)C(=O)C3CC=CCC3C4=NC5=CC=CC=C5S4

DOS

IR

Vibrations