Geometry & MOs

Info

ID:

137452

PubChem CID:

52210140

Reduced:

SN3O3H12C13 (1)

Stoich.:

AB3C3D12E13 (1)

Weight, g/mol:

316.111973

ΔHf, kcal/mol:

-40.87

Dipole, Da:

4.95

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.736768

Charge, e:

 -1

Chem-info

IUPAC name:

7-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-olate

Drug info:

PubChemData

Smile

C1COCCN1C(=O)C2=CC3=C(C=C2)C(=NC(=S)N3)[O-]

DOS

IR

Vibrations