Geometry & MOs

Info

ID:	435090
PubChem CID:	135180273
Reduced:	SCl2O3N5H19C21 (1)
Stoich.:	AB2C3D5E19F21 (1)
Weight, g/mol:	517.074216
ΔH_f, kcal/mol:	-2.71
Dipole, Da:	4.45
IP(EA), eV:	-8.61(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanyl-8-[1-(oxolan-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidine

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1Cl)C2=NC(=C3C(=C2)C=NC(=N3)SC)C4=CN(N=C4)CCO)Cl)OC

DOS

IR

Vibrations