Geometry & MOs

Info

ID:

12230

PubChem CID:

133140

Reduced:

F2N3Cl4O9C45H51 (1)

Stoich.:

A2B3C4D9E45F51 (1)

Weight, g/mol:

957.231797

ΔHf, kcal/mol:

-358.5

Dipole, Da:

10.74

IP(EA), eV:

 -9.44(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole;[2-[(6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;nitric acid

Drug info:

PubChemData

Smile

CCCCC(=O)OCC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(C[C@@H](C3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C.C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]

DOS

IR

Vibrations