Geometry & MOs

Info

ID:	194974
PubChem CID:	78615284
Reduced:	N2O6H21C22 (1)
Stoich.:	A2B6C21D22 (1)
Weight, g/mol:	392.130697
ΔH_f, kcal/mol:	-144.15
Dipole, Da:	4.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.456802
Charge, e:	0

Chem-info

IUPAC name:

2-(5,6-dimethyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CCNC(=O)COC1=C(C=C(C=C1)C=C(CC(=O)[O-])C2=NC3=CC=CC=C3O2)OC

DOS

IR

Vibrations