Geometry & MOs

Info

ID:

424262

PubChem CID:

135121964

Reduced:

S2N6O12C22H31 (1)

Stoich.:

A2B6C12D22E31 (1)

Weight, g/mol:

394.265731

ΔHf, kcal/mol:

-415.94

Dipole, Da:

14.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.771149

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(1S,2S,3aS,9aS)-1,2,3,3-tetradeuterio-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-3a,4,9,9a-tetrahydrocyclopenta[g]naphthalen-5-yl]oxy]acetic acid

Drug info:

PubChemData

Smile

CC(C)(C(=O)[O-])O/N=C(\C1=CSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O.O.O.O.O

DOS

IR

Vibrations