Geometry & MOs

Info

ID:	42298
PubChem CID:	8149409
Reduced:	NO2C23H31 (1)
Stoich.:	AB2C23D31 (1)
Weight, g/mol:	292.148359
ΔH_f, kcal/mol:	-68.89
Dipole, Da:	2.63
IP(EA), eV:	-8.46(0.12)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl-[(1S)-1-[(7R)-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]1CCCCN1C[C@@H](CO[C@@H](C2=CC=CC=C2)C3=CC=C(C=C3)C)O

DOS

IR

Vibrations