Geometry & MOs

Info

ID:	15361
PubChem CID:	439477
Reduced:	N4O4C7H17 (1)
Stoich.:	A4B4C7D17 (1)
Weight, g/mol:	221.12498
ΔH_f, kcal/mol:	-171.84
Dipole, Da:	2.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753678
Charge, e:	1

Chem-info

IUPAC name:

[(1R,2S,3S,4R,5S,6S)-3-amino-2,4,5,6-tetrahydroxycyclohexyl]-(diaminomethylidene)azanium

Drug info:

PubChemData

Smile

[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)[NH+]=C(N)N)O)N

DOS

IR

Vibrations