Geometry & MOs

Info

ID:	166311
PubChem CID:	74668746
Reduced:	ClN2O3C17H22 (1)
Stoich.:	AB2C3D17E22 (1)
Weight, g/mol:	356.188664
ΔH_f, kcal/mol:	-60.73
Dipole, Da:	3.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.884923
Charge, e:	1

Chem-info

IUPAC name:

[2-[(1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-1-(3-fluorophenyl)ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

C[NH+]1CCCN(CC1)C(=O)C=CC2=CC3=C(C(=C2)Cl)OCCO3

DOS

IR

Vibrations