Geometry & MOs

Info

ID:	42016
PubChem CID:	8148150
Reduced:	SN3O3C23H27 (1)
Stoich.:	AB3C3D23E27 (1)
Weight, g/mol:	420.114866
ΔH_f, kcal/mol:	-78.8
Dipole, Da:	2.93
IP(EA), eV:	-8.71(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3-chlorophenyl)methyl-[(1R)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-methylazanium

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)N(C)C[C@@H]4COC5=CC=CC=C5O4

DOS

IR

Vibrations