Geometry & MOs

Info

ID:

395181

PubChem CID:

135024860

Reduced:

H2C6O8N9 (1)

Stoich.:

A2B6C8D9 (1)

Weight, g/mol:

262.120509

ΔHf, kcal/mol:

164.81

Dipole, Da:

4.8

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.933098

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-2,5-dihydroxy-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1'-one

Drug info:

PubChemData

Smile

C1(=C(N=C([N-]1)C2=NC(=C(N2N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations