Geometry & MOs

Info

ID:	136842
PubChem CID:	52110780
Reduced:	O2N5H18C20 (1)
Stoich.:	A2B5C18D20 (1)
Weight, g/mol:	359.138225
ΔH_f, kcal/mol:	33.83
Dipole, Da:	4.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.132597
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=[NH+]C(=N2)NC3=CC=C(C=C3)C(=O)N)NCC4=CC=CO4

DOS

IR

Vibrations