Geometry & MOs

Info

ID:	88728
PubChem CID:	49956316
Reduced:	ClNO3C20H25 (1)
Stoich.:	ABC3D20E25 (1)
Weight, g/mol:	420.126099
ΔH_f, kcal/mol:	-28.7
Dipole, Da:	1.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750024
Charge, e:	-1

Chem-info

IUPAC name:

N-[(2,3-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;chloride

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)CNCC2=CC=C(C=C2)OC)OCC=C.[Cl-]

DOS

IR

Vibrations