Geometry & MOs

Info

ID:	46659
PubChem CID:	10526025
Reduced:	NSO4C23H31 (1)
Stoich.:	ABC4D23E31 (1)
Weight, g/mol:	418.162768
ΔH_f, kcal/mol:	-170.87
Dipole, Da:	11.33
IP(EA), eV:	-9.34(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-5,6,7-trimethoxy-3,4-dihydro-1H-naphthalen-2-ol

Drug info:

PubChemData

Smile

CCCCCC(C1=CC=C(C=C1)CCCC(=O)O)NS(=O)(=O)C2=CC=C(C=C2)C

DOS

IR

Vibrations