Geometry & MOs

Info

ID:	42822
PubChem CID:	8150057
Reduced:	OS2N4H16C18 (1)
Stoich.:	AB2C4D16E18 (1)
Weight, g/mol:	368.179659
ΔH_f, kcal/mol:	36.4
Dipole, Da:	2.2
IP(EA), eV:	-8.63(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NC2=C(S1)C=C(C=C2)NCC3=NC4=C(C5=C(S4)CCC5)C(=O)N3

DOS

IR

Vibrations