Geometry & MOs

Info

ID:

85893

PubChem CID:

49879935

Reduced:

ClO2N3C13H15 (1)

Stoich.:

AB2C3D13E15 (1)

Weight, g/mol:

310.059459

ΔHf, kcal/mol:

13.12

Dipole, Da:

6.31

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.005707

Charge, e:

 -1

Chem-info

IUPAC name:

2-[(6-methylquinazolin-4-yl)amino]butanedioic acid;chloride

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations