Geometry & MOs

Info

ID:	42097
PubChem CID:	8149184
Reduced:	ClON2C14H23 (1)
Stoich.:	ABC2D14E23 (1)
Weight, g/mol:	418.05887
ΔH_f, kcal/mol:	-46.47
Dipole, Da:	3.91
IP(EA), eV:	-8.87(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-(4-bromophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCN(CC)C[C@H](CNCC1=CC=C(C=C1)Cl)O

DOS

IR

Vibrations