Geometry & MOs

Info

ID:

128033

PubChem CID:

51027997

Reduced:

O4C19H28 (1)

Stoich.:

A4B19C28 (1)

Weight, g/mol:

582.15645

ΔHf, kcal/mol:

-205.14

Dipole, Da:

5.32

IP(EA), eV:

 -9.74(0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1'S,4'S)-5-(4-chlorophenyl)-4-(2,4-dinitrophenyl)-1',7',7'-trimethylspiro[7-thia-1,3,4,9,10,12-hexazatricyclo[6.4.0.02,6]dodeca-2,8-diene-11,2'-bicyclo[2.2.1]heptane]

Drug info:

PubChemData

Smile

CC12CCC3C(C1CC(=O)[C@@H]2O)C(C=C4C3(CC[C@@H](C4)O)C)O

DOS

IR

Vibrations