Geometry & MOs

Info

ID:

308029

PubChem CID:

125311895

Reduced:

ClSF2N6C11H11 (1)

Stoich.:

ABC2D6E11F11 (1)

Weight, g/mol:

586.40221

ΔHf, kcal/mol:

37.92

Dipole, Da:

9.11

IP(EA), eV:

 -10.22(-2.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1R,3aR,5aR,5bS,7aS,10E,11aR,11bS,13aR,13bR)-10-[(2-methoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

Drug info:

PubChemData

Smile

CC(C)CC1=NN=C(C1)C2=NN3C(=NN=C3S2)C(F)(F)Cl

DOS

IR

Vibrations