Geometry & MOs

Info

ID:	41942
PubChem CID:	8147878
Reduced:	NO5C21H21 (1)
Stoich.:	AB5C21D21 (1)
Weight, g/mol:	378.078662
ΔH_f, kcal/mol:	-131.34
Dipole, Da:	4.87
IP(EA), eV:	-8.59(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(4-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=CC=C1OC)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3O2

DOS

IR

Vibrations