Geometry & MOs

Info

ID:	138874
PubChem CID:	52438100
Reduced:	SN3O4H23C25 (1)
Stoich.:	AB3C4D23E25 (1)
Weight, g/mol:	460.097204
ΔH_f, kcal/mol:	-27.08
Dipole, Da:	3.5
IP(EA), eV:	-8.72(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-(2-chloro-4-nitrophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=O)OC2=C3C(=CSC3=NC(=N2)CN4CCOCC4)C5=CC=CC=C5

DOS

IR

Vibrations