Geometry & MOs

Info

ID:	88598
PubChem CID:	49955651
Reduced:	ClNO2C12H19 (1)
Stoich.:	ABC2D12E19 (1)
Weight, g/mol:	408.123215
ΔH_f, kcal/mol:	-46.33
Dipole, Da:	2.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-2

Chem-info

IUPAC name:

N',N'-dimethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dichloride

Drug info:

PubChemData

Smile

CCCNCC1=CC=C(C=C1)OCCO.[Cl-]

DOS

IR

Vibrations