Geometry & MOs

Info

ID:	318216
PubChem CID:	126649656
Reduced:	F2N4O6C21H24 (1)
Stoich.:	A2B4C6D21E24 (1)
Weight, g/mol:	406.165443
ΔH_f, kcal/mol:	-274.61
Dipole, Da:	9.19
IP(EA), eV:	-9.38(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC1)COCC2=NN(C=C2)C3=CC(=C(C=C3)F)F.C(=C/C(=O)O)\C(=O)O

DOS

IR

Vibrations