Geometry & MOs

Info

ID:	304391
PubChem CID:	124576749
Reduced:	N3O5H19C22 (1)
Stoich.:	A3B5C19D22 (1)
Weight, g/mol:	326.210661
ΔH_f, kcal/mol:	-85.13
Dipole, Da:	6.62
IP(EA), eV:	-8.72(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3R)-3-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]butyl]phenol

Drug info:

PubChemData

Smile

C1[C@]23C=C[C@@H](O2)[C@@H]([C@@H]3C(=O)N1C4=CC5=C(C=C4)OCO5)C(=O)NCC6=CC=NC=C6

DOS

IR

Vibrations