Geometry & MOs

Info

ID:	42217
PubChem CID:	8149317
Reduced:	ClOSN3C20H23 (1)
Stoich.:	ABCD3E20F23 (1)
Weight, g/mol:	387.117211
ΔH_f, kcal/mol:	7.28
Dipole, Da:	7.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.813288
Charge, e:	0

Chem-info

IUPAC name:

5-(2-chlorophenyl)-2-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](C[NH+](C1)CC2=NC3=C(C(=CS3)C4=CC=CC=C4Cl)C(=O)N2)C

DOS

IR

Vibrations