Geometry & MOs

Info

ID:	390384
PubChem CID:	134998859
Reduced:	NO2C23H29 (1)
Stoich.:	AB2C23D29 (1)
Weight, g/mol:	248.162374
ΔH_f, kcal/mol:	-48.68
Dipole, Da:	3.71
IP(EA), eV:	-9.17(0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3S,4S,5S,6S)-6-butan-2-yl-5-(hydroxymethyl)-5-methylcyclohexane-1,2,3,4-tetrol

Drug info:

PubChemData

Smile

C[C@@H]([C@H](C1=CC=CC=C1)O)N(C)C(=O)[C@](C)(CC=C)CC2=CC=CC=C2

DOS

IR

Vibrations