Geometry & MOs

Info

ID:	88557
PubChem CID:	49955418
Reduced:	ClOSN5C13H19 (1)
Stoich.:	ABCD5E13F19 (1)
Weight, g/mol:	416.05149
ΔH_f, kcal/mol:	93.99
Dipole, Da:	8.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.791183
Charge, e:	-1

Chem-info

IUPAC name:

N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;chloride

Drug info:

PubChemData

Smile

CN1C(=NN=N1)SCCCNCC2=CC(=CC=C2)OC.[Cl-]

DOS

IR

Vibrations