Geometry & MOs

Info

ID:	42520
PubChem CID:	8149656
Reduced:	NCl2O3C17H20 (1)
Stoich.:	AB2C3D17E20 (1)
Weight, g/mol:	412.115344
ΔH_f, kcal/mol:	-76.7
Dipole, Da:	2.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.043965
Charge, e:	1

Chem-info

IUPAC name:

2-(4-methoxyphenyl)ethyl-[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1OCC2=C(C=C(C=C2)Cl)Cl)C[NH2+]CCO

DOS

IR

Vibrations