Geometry & MOs

Info

ID:	147219
PubChem CID:	53786873
Reduced:	O2C5H8 (2)
Stoich.:	A2B5C8 (2)
Weight, g/mol:	412.0171
ΔH_f, kcal/mol:	-178.61
Dipole, Da:	0.74
IP(EA), eV:	-9.44(0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid

Drug info:

PubChemData

Smile

CC(C)C(=O)OC=COC(=O)C(C)C

DOS

IR

Vibrations