Geometry & MOs

Info

ID:	42701
PubChem CID:	8149885
Reduced:	ClON3C17H19 (1)
Stoich.:	ABC3D17E19 (1)
Weight, g/mol:	416.065807
ΔH_f, kcal/mol:	-1.39
Dipole, Da:	5.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784431
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCN(C1)C2=CC(=[NH+]C=C2)C(=O)NCC3=CC=C(C=C3)Cl

DOS

IR

Vibrations