Geometry & MOs

Info

ID:

44485

PubChem CID:

10503753

Reduced:

BrO2N4H19C22 (1)

Stoich.:

AB2C4D19E22 (1)

Weight, g/mol:

450.05004

ΔHf, kcal/mol:

6.47

Dipole, Da:

4.37

IP(EA), eV:

 -8.68(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,3aR,4S,6aR,9S,9aR,9bR)-3-[(3-bromophenyl)sulfanylmethyl]-4-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione

Drug info:

PubChemData

Smile

CC1=NC2=C(C=C(C=C2)Br)C(=O)N1NCCC(=O)NC3=CC4=CC=CC=C4C=C3

DOS

IR

Vibrations