Geometry & MOs

Info

ID:	42103
PubChem CID:	8149190
Reduced:	OS2N3C18H21 (1)
Stoich.:	AB2C3D18E21 (1)
Weight, g/mol:	360.12043
ΔH_f, kcal/mol:	7.52
Dipole, Da:	4.44
IP(EA), eV:	-8.61(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CCCN(C1)[C@@H](C)C2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

DOS

IR

Vibrations