Geometry & MOs

Info

ID:

193441

PubChem CID:

78395317

Reduced:

N3O5H14C15 (1)

Stoich.:

A3B5C14D15 (1)

Weight, g/mol:

466.183897

ΔHf, kcal/mol:

-127.83

Dipole, Da:

25.04

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.949798

Charge, e:

 0

Chem-info

IUPAC name:

7-ethoxy-5-hydroxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(=O)C(=CNCC(=O)[O-])C(=O)NC2=O)C

DOS

IR

Vibrations