Geometry & MOs

Info

ID:	191945
PubChem CID:	78207333
Reduced:	NO4H11C12 (1)
Stoich.:	AB4C11D12 (1)
Weight, g/mol:	313.130065
ΔH_f, kcal/mol:	-84.61
Dipole, Da:	6.29
IP(EA), eV:	-10.03(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[4-(benzylamino)-1,3-dimethyl-2,6-dioxo-5H-pyrimidin-3-ium-5-yl]-3-oxopropanenitrile

Drug info:

PubChemData

Smile

CCOC(=O)C=C1C(=O)N=C2C=CC=CC2O1

DOS

IR

Vibrations