Geometry & MOs

Info

ID:	184151
PubChem CID:	77119077
Reduced:	N2O4H24C25 (1)
Stoich.:	A2B4C24D25 (1)
Weight, g/mol:	423.172896
ΔH_f, kcal/mol:	-125.75
Dipole, Da:	6.64
IP(EA), eV:	-9.2(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methoxyphenyl)-5-sulfanylidene-2,3,4a,7,8,8a-hexahydro-1H-pyrimido[4,5-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)NC(=O)C2CCC(NC2=O)C3=CC4=CC=CC=C4C=C3

DOS

IR

Vibrations