Geometry & MOs

Info

ID:	136839
PubChem CID:	52110777
Reduced:	O3N4H19C21 (1)
Stoich.:	A3B4C19D21 (1)
Weight, g/mol:	374.13789
ΔH_f, kcal/mol:	-6.67
Dipole, Da:	3.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.126503
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC(=CC=C1)NC2=NC3=CC=CC=C3C(=[NH+]2)NCC4=CC=CO4

DOS

IR

Vibrations