Geometry & MOs

Info

ID:	42241
PubChem CID:	8149345
Reduced:	S2O3N5C17H23 (1)
Stoich.:	A2B3C5D17E23 (1)
Weight, g/mol:	354.151433
ΔH_f, kcal/mol:	-37.89
Dipole, Da:	6.14
IP(EA), eV:	-9.64(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-methyl-2-[(1R)-1-(pyridin-2-ylmethylamino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(C)CN([C@@H]1CCS(=O)(=O)C1)C(=O)CSC2=NN=NN2C3=CC=CC=C3

DOS

IR

Vibrations