Geometry & MOs

Info

ID:

160631

PubChem CID:

57389273

Reduced:

SO3N6C9H10 (1)

Stoich.:

AB3C6D9E10 (1)

Weight, g/mol:

821.392116

ΔHf, kcal/mol:

29.25

Dipole, Da:

8.01

IP(EA), eV:

 -9.92(-1.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NC(=C2N1C(=O)N(N=N2)CC#C)S(=O)(=O)NC

DOS

IR

Vibrations