Geometry & MOs

Info

ID:	88574
PubChem CID:	49955463
Reduced:	Cl2O2N3H14C18 (1)
Stoich.:	A2B2C3D14E18 (1)
Weight, g/mol:	388.13627
ΔH_f, kcal/mol:	19.08
Dipole, Da:	4.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.316807
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Cl)C2=CC=C(O2)CNC3=CC4=C(C=C3)NC(=O)N4.[Cl-]

DOS

IR

Vibrations