Geometry & MOs

Info

ID:	42711
PubChem CID:	8149899
Reduced:	OS2N3C21H21 (1)
Stoich.:	AB2C3D21E21 (1)
Weight, g/mol:	396.12043
ΔH_f, kcal/mol:	35.69
Dipole, Da:	3.87
IP(EA), eV:	-8.66(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)NCCCC4=CC=CC=C4

DOS

IR

Vibrations