Geometry & MOs

Info

ID:	42255
PubChem CID:	8149361
Reduced:	OS2N4H17C18 (1)
Stoich.:	AB2C4D17E18 (1)
Weight, g/mol:	368.076553
ΔH_f, kcal/mol:	73.34
Dipole, Da:	5.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.875697
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H](C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)[NH2+]CC4=CN=CC=C4

DOS

IR

Vibrations