Geometry & MOs

Info

ID:	193166
PubChem CID:	78351978
Reduced:	SO2N3C14H18 (1)
Stoich.:	AB2C3D14E18 (1)
Weight, g/mol:	517.179518
ΔH_f, kcal/mol:	-1.66
Dipole, Da:	4.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.107951
Charge, e:	0

Chem-info

IUPAC name:

N-(2,4-dimethoxyphenyl)-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

C1COCC[NH+]1CCN2C(=O)C3C=CC=CC3=NC2=S

DOS

IR

Vibrations