Geometry & MOs

Info

ID:

160546

PubChem CID:

57389007

Reduced:

S2O3N6C8H12 (1)

Stoich.:

A2B3C6D8E12 (1)

Weight, g/mol:

731.345166

ΔHf, kcal/mol:

-18.14

Dipole, Da:

5.4

IP(EA), eV:

 -9.48(-1.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 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

CN(C)S(=O)(=O)C1=C2N=NN(C(=O)N2C=N1)CSC

DOS

IR

Vibrations