Geometry & MOs

Info

ID:	88737
PubChem CID:	49956414
Reduced:	ClNO4C21H21 (1)
Stoich.:	ABC4D21E21 (1)
Weight, g/mol:	436.121014
ΔH_f, kcal/mol:	-31.87
Dipole, Da:	3.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.183565
Charge, e:	-1

Chem-info

IUPAC name:

2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;chloride

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)C2=CC=C(O2)CNCC(C3=CC=CC=C3)O.[Cl-]

DOS

IR

Vibrations