Geometry & MOs

Info

ID:

88552

PubChem CID:

49955396

Reduced:

BrClOSN5C18H20 (1)

Stoich.:

ABCDE5F18G20 (1)

Weight, g/mol:

406.110449

ΔHf, kcal/mol:

122.95

Dipole, Da:

9.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750024

Charge, e:

 -1

Chem-info

IUPAC name:

N-[(2,3-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;chloride

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)Br)CNCCSC2=NN=NN2C3=CC=CC=C3.[Cl-]

DOS

IR

Vibrations