Geometry & MOs

Info

ID:

298686

PubChem CID:

117653919

Reduced:

NO3C10H11 (1)

Stoich.:

AB3C10D11 (1)

Weight, g/mol:

593.140276

ΔHf, kcal/mol:

-19.51

Dipole, Da:

2.13

IP(EA), eV:

 -9.07(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,5R)-1-acetyl-5-[10-[5-(hydroxymethyl)thiophen-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate

Drug info:

PubChemData

Smile

CC1(C=C[N+]1(C2=CC=C(C=C2)O)[O-])O

DOS

IR

Vibrations