Geometry & MOs

Info

ID:	42896
PubChem CID:	8150156
Reduced:	SO2N3C22H27 (1)
Stoich.:	AB2C3D22E27 (1)
Weight, g/mol:	398.190223
ΔH_f, kcal/mol:	-46.76
Dipole, Da:	3.26
IP(EA), eV:	-8.51(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3-methoxyphenyl)methyl-methyl-[(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]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)N(C)CC4=CC(=CC=C4)OC

DOS

IR

Vibrations