Geometry & MOs

Info

ID:	41988
PubChem CID:	8148063
Reduced:	N3O3C19H28 (1)
Stoich.:	A3B3C19D28 (1)
Weight, g/mol:	381.078327
ΔH_f, kcal/mol:	-119.07
Dipole, Da:	9.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772424
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CC[C@@H]1C(=C(NC(=O)N1)C[NH+](C)CC2=CC=C(C=C2)C)C(=O)OCC

DOS

IR

Vibrations