Geometry & MOs

Info

ID:

174879

PubChem CID:

75826008

Reduced:

S2O3N5C13H16 (1)

Stoich.:

A2B3C5D13E16 (1)

Weight, g/mol:

396.228717

ΔHf, kcal/mol:

-24.59

Dipole, Da:

5.95

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.878956

Charge, e:

 1

Chem-info

IUPAC name:

1-(3,4-dipropoxyphenyl)ethyl-[(4-oxo-4aH-quinazolin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CCSC1=NN=C(S1)N=C(CN2C(=O)C(NC2=O)(C)C3CC3)[O-]

DOS

IR

Vibrations