Geometry & MOs

Info

ID:

85528

PubChem CID:

49876383

Reduced:

BrO2S2N3C11H11 (1)

Stoich.:

AB2C2D3E11F11 (1)

Weight, g/mol:

489.04255

ΔHf, kcal/mol:

10.19

Dipole, Da:

5.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.055970

Charge, e:

 -1

Chem-info

IUPAC name:

4-methoxy-N-[2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]benzamide;bromide

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)CSC2=NN=C(S2)N.[Br-]

DOS

IR

Vibrations