Geometry & MOs

Info

ID:	318191
PubChem CID:	126649467
Reduced:	FO4N8C26H31 (1)
Stoich.:	AB4C8D26E31 (1)
Weight, g/mol:	404.207307
ΔH_f, kcal/mol:	-38.45
Dipole, Da:	5.9
IP(EA), eV:	-8.78(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[[1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine

Drug info:

PubChemData

Smile

CC(C)N1C2=C(C=CC(=C2)F)N(C1=O)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC)N(C)CCN(C)C)[N+](=O)[O-]

DOS

IR

Vibrations