Geometry & MOs

Info

ID:	88576
PubChem CID:	49955480
Reduced:	ClON3C18H21 (1)
Stoich.:	ABC3D18E21 (1)
Weight, g/mol:	380.050347
ΔH_f, kcal/mol:	35.66
Dipole, Da:	3.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.937657
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)CNCCC3=CC=CC=C3)N(C1=O)C.[Cl-]

DOS

IR

Vibrations