Geometry & MOs

Info

ID:	67358
PubChem CID:	46506345
Reduced:	SN3O6H23C25 (1)
Stoich.:	AB3C6D23E25 (1)
Weight, g/mol:	473.140927
ΔH_f, kcal/mol:	-103.68
Dipole, Da:	5.82
IP(EA), eV:	-8.84(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)N2C(=O)C3=C(N(C2=O)CC4=CC(=CC=C4)[N+](=O)[O-])SC5=C3CCCC5)OC

DOS

IR

Vibrations