Geometry & MOs

Info

ID:	43951
PubChem CID:	10322331
Reduced:	BrO2N6H19C21 (1)
Stoich.:	AB2C6D19E21 (1)
Weight, g/mol:	467.144098
ΔH_f, kcal/mol:	42.92
Dipole, Da:	6.94
IP(EA), eV:	-9.65(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[2-(2,4-diaminoquinazolin-6-yl)acetyl]oxybenzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

CN1C(=O)C=C(N=C1N2CC3CC2CN3C(=O)C4=CC=C(C=C4)Br)C5=NC=NC=C5

DOS

IR

Vibrations