Geometry & MOs

Info

ID:

173528

PubChem CID:

75649149

Reduced:

ClO2N3H17C20 (1)

Stoich.:

AB2C3D17E20 (1)

Weight, g/mol:

366.064544

ΔHf, kcal/mol:

18.81

Dipole, Da:

2.44

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.961747

Charge, e:

 -1

Chem-info

IUPAC name:

2-[1-chloro-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]quinazolin-4-olate

Drug info:

PubChemData

Smile

C1COCCN1C2=CC=C(C=C2)C=C(C3=NC4=CC=CC=C4C(=N3)[O-])Cl

DOS

IR

Vibrations