Geometry & MOs

Info

ID:	41913
PubChem CID:	8147813
Reduced:	NCl2O3H11C17 (1)
Stoich.:	AB2C3D11E17 (1)
Weight, g/mol:	408.154587
ΔH_f, kcal/mol:	-49.22
Dipole, Da:	6.45
IP(EA), eV:	-9.57(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=C(O2)/C(=C/C3=CC(=C(C=C3)Cl)Cl)/CC(=O)O

DOS

IR

Vibrations