Geometry & MOs

Info

ID:

164470

PubChem CID:

74403745

Reduced:

N2O16C47H80 (1)

Stoich.:

A2B16C47D80 (1)

Weight, g/mol:

401.183838

ΔHf, kcal/mol:

-724.81

Dipole, Da:

6.05

IP(EA), eV:

 -8.51(0.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(4-ethylphenyl)methyl]-4-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,3-diene-1-carbonitrile

Drug info:

PubChemData

Smile

CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C4=CC=C(C=C4)OC)O)(C)O)C)C)O)(C)O

DOS

IR

Vibrations