Geometry & MOs

Info

ID:	88546
PubChem CID:	49955380
Reduced:	ClSN5C18H21 (1)
Stoich.:	ABC5D18E21 (1)
Weight, g/mol:	424.076562
ΔH_f, kcal/mol:	156.32
Dipole, Da:	5.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.810283
Charge, e:	-1

Chem-info

IUPAC name:

N-[(5-chloro-2-ethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;chloride

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)CNCCSC2=NN=NN2C3=CC=CC=C3.[Cl-]

DOS

IR

Vibrations