Geometry & MOs

Info

ID:	42249
PubChem CID:	8149354
Reduced:	S2O3N5C17H23 (1)
Stoich.:	A2B3C5D17E23 (1)
Weight, g/mol:	355.159258
ΔH_f, kcal/mol:	-35.78
Dipole, Da:	5.43
IP(EA), eV:	-9.81(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations