Geometry & MOs

Info

ID:	88547
PubChem CID:	49955381
Reduced:	OSCl2N5C18H20 (1)
Stoich.:	ABC2D5E18F20 (1)
Weight, g/mol:	438.01548
ΔH_f, kcal/mol:	111.04
Dipole, Da:	8.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.813568
Charge, e:	-1

Chem-info

IUPAC name:

N-[(4-bromophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;chloride

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations