Geometry & MOs

Info

ID:

88553

PubChem CID:

49955397

Reduced:

ClSO2N5C18H21 (1)

Stoich.:

ABC2D5E18F21 (1)

Weight, g/mol:

404.094799

ΔHf, kcal/mol:

98.79

Dipole, Da:

6.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.885062

Charge, e:

 -1

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-ylmethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;chloride

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1OC)CNCCSC2=NN=NN2C3=CC=CC=C3.[Cl-]

DOS

IR

Vibrations