Geometry & MOs

Info

ID:	221307
PubChem CID:	85267585
Reduced:	NO2H25C27 (1)
Stoich.:	AB2C25D27 (1)
Weight, g/mol:	396.119796
ΔH_f, kcal/mol:	4.4
Dipole, Da:	4.32
IP(EA), eV:	-7.92(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

CC1=CC(NC2=C1C3=C(C=C2)C4=CC=CC=C4OC3=CC5=CC(=CC=C5)OC)(C)C

DOS

IR

Vibrations