Geometry & MOs

Info

ID:	439332
PubChem CID:	135229103
Reduced:	O3N6C18H22 (1)
Stoich.:	A3B6C18D22 (1)
Weight, g/mol:	403.87702
ΔH_f, kcal/mol:	-33.7
Dipole, Da:	6.35
IP(EA), eV:	-9.16(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(hydroxymethyl)-3,4-diiodo-2-methylphenyl]methanol

Drug info:

PubChemData

Smile

CCC[C@@H](CO)NC1=NC(=NC=C1OCC2=NC(=CC=C2)C#N)NC(=O)C

DOS

IR

Vibrations