Geometry & MOs

Info

ID:

32239

PubChem CID:

6436072

Reduced:

S3N4O11H16C24 (1)

Stoich.:

A3B4C11D16E24 (1)

Weight, g/mol:

556.242081

ΔHf, kcal/mol:

-206.48

Dipole, Da:

3.04

IP(EA), eV:

 -9.64(-2.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-1-[4-[3-[(8-acetyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]-2-hydroxypropyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CC3=NN(N=C23)C4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

DOS

IR

Vibrations