Geometry & MOs

Info

ID:	182536
PubChem CID:	76901677
Reduced:	FN3O3H20C23 (1)
Stoich.:	AB3C3D20E23 (1)
Weight, g/mol:	439.175673
ΔH_f, kcal/mol:	-72.32
Dipole, Da:	3.44
IP(EA), eV:	-8.76(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-2H-benzotriazole-5-carboxamide

Drug info:

PubChemData

Smile

C1CC2=C(CNC1)C3=C(O2)C=C(C=C3)N4C=CC(=CC4=O)OCC5=NC=C(C=C5)F

DOS

IR

Vibrations