Geometry & MOs

Info

ID:	42727
PubChem CID:	8149921
Reduced:	OSN3C21H29 (1)
Stoich.:	ABC3D21E29 (1)
Weight, g/mol:	372.210959
ΔH_f, kcal/mol:	-42.26
Dipole, Da:	3.44
IP(EA), eV:	-8.56(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)NCCC4=CCCCC4

DOS

IR

Vibrations