Geometry & MOs

Info

ID:

160605

PubChem CID:

57389188

Reduced:

SF3O3N5H6C7 (1)

Stoich.:

AB3C3D5E6F7 (1)

Weight, g/mol:

755.345166

ΔHf, kcal/mol:

-185.17

Dipole, Da:

5.56

IP(EA), eV:

 -10.54(-2.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-1-ynyl 3-[[(4R)-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=C2N=NN(C(=O)N2C=N1)CC(F)(F)F

DOS

IR

Vibrations