Geometry & MOs

Info

ID:	193035
PubChem CID:	78337571
Reduced:	SN3O5C22H29 (1)
Stoich.:	AB3C5D22E29 (1)
Weight, g/mol:	442.15222
ΔH_f, kcal/mol:	-177.93
Dipole, Da:	8.79
IP(EA), eV:	-9.23(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(diethoxymethyl)-6-(4-nitrophenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCOC(C1NC2CCN(CC2C(=O)N1)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)OCC

DOS

IR

Vibrations