Geometry & MOs

Info

ID:

84336

PubChem CID:

49865900

Reduced:

ClOF3N4H20C22 (1)

Stoich.:

ABC3D4E20F22 (1)

Weight, g/mol:

499.402545

ΔHf, kcal/mol:

-140.76

Dipole, Da:

3.98

IP(EA), eV:

 -9.33(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-(2-hydroxyethylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)NC2=CC=C(C=C2)C(F)(F)F)C3=NC=CN3CC4=CC=C(C=C4)Cl

DOS

IR

Vibrations