Geometry & MOs

Info

ID:

194668

PubChem CID:

78571808

Reduced:

SO3N4C16H23 (1)

Stoich.:

AB3C4D16E23 (1)

Weight, g/mol:

323.098

ΔHf, kcal/mol:

-18.84

Dipole, Da:

2.6

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.771796

Charge, e:

 0

Chem-info

IUPAC name:

(2,3,6-trimethylphenyl) 3-(1,3-benzothiazol-2-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC(=NNC(=S)NCC[NH+]1CCOCC1)C2=CC3=C(C=C2)OCO3

DOS

IR

Vibrations