Geometry & MOs

Info

ID:	42206
PubChem CID:	8149305
Reduced:	OSN3C17H25 (1)
Stoich.:	ABC3D17E25 (1)
Weight, g/mol:	334.10478
ΔH_f, kcal/mol:	-48.36
Dipole, Da:	2.93
IP(EA), eV:	-8.51(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCN[C@H](C)C1=NC2=C(C3=C(S2)C[C@H](CC3)C)C(=O)N1

DOS

IR

Vibrations