Geometry & MOs

Info

ID:

39930

PubChem CID:

8143225

Reduced:

N2O3H19C20 (1)

Stoich.:

A2B3C19D20 (1)

Weight, g/mol:

391.177016

ΔHf, kcal/mol:

-35.53

Dipole, Da:

9.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.216140

Charge, e:

 1

Chem-info

IUPAC name:

2-methoxyethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]-[(5-phenyl-1,2-oxazol-3-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC\1(C2=CC=CC=C2N(/C1=C\C=NC3=CC(=C(C=C3)O)C(=O)[O-])C)C

DOS

IR

Vibrations