Geometry & MOs

Info

ID:

85904

PubChem CID:

49880012

Reduced:

BrNO5H17C19 (1)

Stoich.:

ABC5D17E19 (1)

Weight, g/mol:

343.98014

ΔHf, kcal/mol:

-81.64

Dipole, Da:

1.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.060122

Charge, e:

 -1

Chem-info

IUPAC name:

2-[(6-bromoquinazolin-4-yl)amino]butanoic acid;chloride

Drug info:

PubChemData

Smile

CC(C(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)OC)N.[Br-]

DOS

IR

Vibrations