Geometry & MOs

Info

ID:	393030
PubChem CID:	135019019
Reduced:	ClO7H21C22 (1)
Stoich.:	AB7C21D22 (1)
Weight, g/mol:	398.136553
ΔH_f, kcal/mol:	-227.12
Dipole, Da:	4.05
IP(EA), eV:	-8.77(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-1,3-benzodioxol-5-yl]methanol

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=C(C(=C2Cl)CO)CO)C3=CC4=C(C=C3CO)OCO4)OC

DOS

IR

Vibrations