Geometry & MOs

Info

ID:	446
PubChem CID:	2776
Reduced:	BrON4H13C18 (1)
Stoich.:	ABC4D13E18 (1)
Weight, g/mol:	380.02727
ΔH_f, kcal/mol:	96.54
Dipole, Da:	7.42
IP(EA), eV:	-8.64(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide

Drug info:

PubChemData

Smile

CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br

DOS

IR

Vibrations