Geometry & MOs

Info

ID:	41760
PubChem CID:	8147046
Reduced:	ClSN3O3H14C17 (1)
Stoich.:	ABC3D3E14F17 (1)
Weight, g/mol:	396.210959
ΔH_f, kcal/mol:	-39.29
Dipole, Da:	4.97
IP(EA), eV:	-9.17(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)N(N=N2)COC(=O)CSCC3=CC=C(C=C3)Cl

DOS

IR

Vibrations