Geometry & MOs

Info

ID:

166447

PubChem CID:

74689116

Reduced:

SO2N4C14H19 (1)

Stoich.:

AB2C4D14E19 (1)

Weight, g/mol:

333.096085

ΔHf, kcal/mol:

-31.11

Dipole, Da:

4.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.098426

Charge, e:

 0

Chem-info

IUPAC name:

5-nitro-6-[2-(4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)ethenyl]-5H-pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CCN(CC)C(=O)CSC1=NC(=O)[NH+]2C=C(C=CC2=N1)C

DOS

IR

Vibrations