Geometry & MOs

Info

ID:

85883

PubChem CID:

49879891

Reduced:

ClN3O4C13H13 (1)

Stoich.:

AB3C4D13E13 (1)

Weight, g/mol:

388.088651

ΔHf, kcal/mol:

-54.67

Dipole, Da:

3.48

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.987721

Charge, e:

 -1

Chem-info

IUPAC name:

4-methylsulfanyl-2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;chloride

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=NC=N2)NC(CCC(=O)O)C(=O)O.[Cl-]

DOS

IR

Vibrations