Geometry & MOs

Info

ID:	136203
PubChem CID:	51997660
Reduced:	Cl2O4N5C21H24 (1)
Stoich.:	A2B4C5D21E24 (1)
Weight, g/mol:	413.17597
ΔH_f, kcal/mol:	-28.91
Dipole, Da:	12.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.922664
Charge, e:	1

Chem-info

IUPAC name:

[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C[NH2+]CCNC(=O)C2=NON=C2N)OCC3=C(C=CC=C3Cl)Cl

DOS

IR

Vibrations