Geometry & MOs

Info

ID:

135853

PubChem CID:

51950387

Reduced:

ClO2S2N4H16C17 (1)

Stoich.:

AB2C2D4E16F17 (1)

Weight, g/mol:

402.067915

ΔHf, kcal/mol:

36.3

Dipole, Da:

3.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.954389

Charge, e:

 -1

Chem-info

IUPAC name:

7-[2-(3-chlorophenoxy)ethylcarbamoyl]-3-ethyl-2-sulfanylidenequinazolin-4-olate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Cl)OCCNC(=O)CCN2C(=NN=C2[S-])C3=CC=CS3

DOS

IR

Vibrations