Geometry & MOs

Info

ID:	333957
PubChem CID:	127252509
Reduced:	ON4C29H36 (1)
Stoich.:	AB4C29D36 (1)
Weight, g/mol:	282.169191
ΔH_f, kcal/mol:	4.29
Dipole, Da:	5.81
IP(EA), eV:	-8.52(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R,4R,6R)-4-amino-3,6-dihydroxyazepan-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

Drug info:

PubChemData

Smile

CN1CCC(CC1)(CC2=CC=CC=C2)C(=O)N3C4CCC3CC(C4)CC5=NC6=C(C=C5)C=CN6

DOS

IR

Vibrations