Geometry & MOs

Info

ID:	50009
PubChem CID:	11538747
Reduced:	N3O3C21H29 (1)
Stoich.:	A3B3C21D29 (1)
Weight, g/mol:	408.104539
ΔH_f, kcal/mol:	-115.62
Dipole, Da:	3.56
IP(EA), eV:	-8.67(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-amino-4-(methylamino)quinazolin-7-yl]benzoic acid;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CN(CCN1CCCCC1)C(=O)N2CCC3(CC2)C4=CC=CC=C4C(=O)O3

DOS

IR

Vibrations