Geometry & MOs

Info

ID:	42795
PubChem CID:	8150015
Reduced:	N3O3C18H23 (1)
Stoich.:	A3B3C18D23 (1)
Weight, g/mol:	336.174573
ΔH_f, kcal/mol:	-41.97
Dipole, Da:	2.38
IP(EA), eV:	-8.8(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(2S)-1-methoxypropan-2-yl]-[(1R)-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

COC1=CC=C(C=C1)[C@@H](CNC(=O)C2=CC=NO2)N3CCCCC3

DOS

IR

Vibrations