Geometry & MOs

Info

ID:	88565
PubChem CID:	49955430
Reduced:	ClSO2N5C19H23 (1)
Stoich.:	ABC2D5E19F23 (1)
Weight, g/mol:	386.12062
ΔH_f, kcal/mol:	87.4
Dipole, Da:	4.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.962489
Charge, e:	-1

Chem-info

IUPAC name:

N-[(E)-3-phenylprop-2-enyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;chloride

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations