Geometry & MOs

Info

ID:	147436
PubChem CID:	53787092
Reduced:	N3O3H23C26 (1)
Stoich.:	A3B3C23D26 (1)
Weight, g/mol:	425.173942
ΔH_f, kcal/mol:	11.36
Dipole, Da:	7.38
IP(EA), eV:	-8.33(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[2-(2,5-dihydroxypyrrol-1-yl)-4-pyridin-3-ylbutoxy]phenyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)C2=CC=C(C=C2)OC[C@@H](CCC3=CN=CC=C3)N4C(=CC=C4O)O)C#N

DOS

IR

Vibrations