Geometry & MOs

Info

ID:	42042
PubChem CID:	8148218
Reduced:	SN3O3C20H21 (1)
Stoich.:	AB3C3D20E21 (1)
Weight, g/mol:	384.174573
ΔH_f, kcal/mol:	-85.36
Dipole, Da:	3.85
IP(EA), eV:	-8.96(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@]2(C(=O)N(C(=O)N2)CC(=O)NC3=CC=CC=C3SC)C

DOS

IR

Vibrations