Geometry & MOs

Info

ID:	433221
PubChem CID:	135173358
Reduced:	N3O5C37H37 (1)
Stoich.:	A3B5C37D37 (1)
Weight, g/mol:	259.084458
ΔH_f, kcal/mol:	-114.88
Dipole, Da:	2.97
IP(EA), eV:	-8.2(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-(hydroxymethyl)-4-oxo-2,3-dihydropyran-5-yl]oxymethyl]benzonitrile

Drug info:

PubChemData

Smile

CC1CN(C2=C1C3=CC=CC=C3C(=C2)O)C(=O)C(C)CC(C)OC4=C(C=C5C(=C4)N=C[C@@H]6CC7=CC=CC=C7CN6C5=O)OC

DOS

IR

Vibrations