Geometry & MOs

Info

ID:	42866
PubChem CID:	8150115
Reduced:	SN3O3C23H31 (1)
Stoich.:	AB3C3D23E31 (1)
Weight, g/mol:	430.216438
ΔH_f, kcal/mol:	-143.54
Dipole, Da:	5.83
IP(EA), eV:	-9.01(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-adamantylmethyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)[C@@H](C)NCC34CC5CC(C3)CC(C5)C4)C

DOS

IR

Vibrations