Geometry & MOs

Info

ID:	435094
PubChem CID:	135180277
Reduced:	SF2N3O3C17H17 (1)
Stoich.:	AB2C3D3E17F17 (1)
Weight, g/mol:	443.06821
ΔH_f, kcal/mol:	-111.72
Dipole, Da:	5.73
IP(EA), eV:	-8.64(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-2-methylsulfanyl-8-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine

Drug info:

PubChemData

Smile

CN/C(=C\C1=CN=C(N=C1C=O)SC)/C2=C(C(=CC(=C2F)OC)OC)F

DOS

IR

Vibrations