Geometry & MOs

Info

ID:

165377

PubChem CID:

74541668

Reduced:

ON2S2H11C15 (1)

Stoich.:

AB2C2D11E15 (1)

Weight, g/mol:

334.070205

ΔHf, kcal/mol:

79.24

Dipole, Da:

4.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.098190

Charge, e:

 0

Chem-info

IUPAC name:

3-(4-nitrophenyl)-3-oxo-2-(4-oxo-4aH-quinazolin-2-yl)propanenitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N=C2N=C(C(=CC3=CC=CS3)S2)[O-]

DOS

IR

Vibrations