Geometry & MOs

Info

ID:	42868
PubChem CID:	8150118
Reduced:	OS2N3C23H28 (1)
Stoich.:	AB2C3D23E28 (1)
Weight, g/mol:	426.16738
ΔH_f, kcal/mol:	10.5
Dipole, Da:	6.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755055
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)[NH2+]CC45CC6CC(C4)CC(C6)C5

DOS

IR

Vibrations