Geometry & MOs

Info

ID:

136175

PubChem CID:

51991383

Reduced:

BrNCl2O3C23H23 (1)

Stoich.:

ABC2D3E23F23 (1)

Weight, g/mol:

432.01327

ΔHf, kcal/mol:

-37.57

Dipole, Da:

5.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.173789

Charge, e:

 1

Chem-info

IUPAC name:

[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl-propan-2-ylazanium

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C[NH2+]CC2=CC(=C(C(=C2)Br)OCC3=C(C=CC=C3Cl)Cl)OC

DOS

IR

Vibrations