Geometry & MOs

Info

ID:	50010
PubChem CID:	11538750
Reduced:	F3N4O4H15C18 (1)
Stoich.:	A3B4C4D15E18 (1)
Weight, g/mol:	408.119796
ΔH_f, kcal/mol:	-245.3
Dipole, Da:	3.47
IP(EA), eV:	-8.84(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-aminoquinazolin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

Drug info:

PubChemData

Smile

CNC1=NC(=NC2=C1C=CC(=C2)C3=CC=CC=C3C(=O)O)N.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations