Geometry & MOs

Info

ID:	168246
PubChem CID:	74940269
Reduced:	SO2N3H18C19 (1)
Stoich.:	AB2C3D18E19 (1)
Weight, g/mol:	315.134482
ΔH_f, kcal/mol:	12.61
Dipole, Da:	5.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.112399
Charge, e:	-1

Chem-info

IUPAC name:

3-butyl-2,6-dioxo-5-(3-phenylprop-2-enoyl)-1,3-diazinan-4-olate

Drug info:

PubChemData

Smile

C1C(SC(=NC2=CC=CC=C2)N=C1[O-])C(=O)NCCC3=CC=CC=C3

DOS

IR

Vibrations