Geometry & MOs

Info

ID:	85947
PubChem CID:	49880466
Reduced:	ClF3N3O3H14C17 (1)
Stoich.:	AB3C3D3E14F17 (1)
Weight, g/mol:	356.091427
ΔH_f, kcal/mol:	-164.52
Dipole, Da:	5.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

N-(1H-indazol-6-yl)-6,7-dimethoxyquinazolin-4-amine;chloride

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)OC(F)(F)F)OC.[Cl-]

DOS

IR

Vibrations