Geometry & MOs

Info

ID:

85905

PubChem CID:

49880021

Reduced:

BrClO2N3C12H12 (1)

Stoich.:

ABC2D3E12F12 (1)

Weight, g/mol:

329.96449

ΔHf, kcal/mol:

29.74

Dipole, Da:

4.33

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.012678

Charge, e:

 -1

Chem-info

IUPAC name:

3-[(6-bromoquinazolin-4-yl)amino]propanoic acid;chloride

Drug info:

PubChemData

Smile

CCC(C(=O)O)NC1=NC=NC2=C1C=C(C=C2)Br.[Cl-]

DOS

IR

Vibrations