Geometry & MOs

Info

ID:	165810
PubChem CID:	74600409
Reduced:	NOCl2C16H18 (1)
Stoich.:	ABC2D16E18 (1)
Weight, g/mol:	326.192725
ΔH_f, kcal/mol:	-0.66
Dipole, Da:	1.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754236
Charge, e:	3

Chem-info

IUPAC name:

[5-azaniumyl-2-[4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxycyclohexyl]azanium

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(C[NH2+]CCC2=C(C=C(C=C2)Cl)Cl)O

DOS

IR

Vibrations