Geometry & MOs

Info

ID:

427713

PubChem CID:

135161592

Reduced:

N4S4O16C46H63 (1)

Stoich.:

A4B4C16D46E63 (1)

Weight, g/mol:

298.131742

ΔHf, kcal/mol:

-612.95

Dipole, Da:

11.73

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.136928

Charge, e:

 0

Chem-info

IUPAC name:

5-[[(1R,3E,5E,7E,9R)-2-oxabicyclo[7.1.0]deca-3,5,7-trien-6-yl]oxy]-3,4,7,8-tetrahydro-1H-1,8-naphthyridin-2-one

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)S(=O)(=O)OC)[N+](=C1/C=C/C=C/3\C(C4=C(N3CCOC)C=CC(=C4)S(=O)(=O)OC)(C)CCCS(=O)(=O)OC)CCCCCC(=O)NCCN5C(=O)C=CC5=O)CCCS(=O)(=O)OC

DOS

IR

Vibrations