Geometry & MOs

Info

ID:	88538
PubChem CID:	49955247
Reduced:	BrNOC13H19 (1)
Stoich.:	ABCD13E19 (1)
Weight, g/mol:	344.077041
ΔH_f, kcal/mol:	-26.14
Dipole, Da:	3.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.887221
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CC(NC2=C1C=CC=C2OC)(C)C.[Br-]

DOS

IR

Vibrations