Geometry & MOs

Info

ID:	193289
PubChem CID:	78370766
Reduced:	N3O3H19C21 (1)
Stoich.:	A3B3C19D21 (1)
Weight, g/mol:	402.208947
ΔH_f, kcal/mol:	-26.89
Dipole, Da:	3.19
IP(EA), eV:	-9.37(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-5,7,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(=O)C3=C(O2)C(=O)N(C3C4=CC=NC=C4)C5=CC=CC=N5

DOS

IR

Vibrations