Geometry & MOs

Info

ID:

166925

PubChem CID:

74755844

Reduced:

O3N4C21H23 (1)

Stoich.:

A3B4C21D23 (1)

Weight, g/mol:

453.232422

ΔHf, kcal/mol:

-31.08

Dipole, Da:

4.33

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.066945

Charge, e:

 1

Chem-info

IUPAC name:

benzyl-methyl-[3-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoylamino]propyl]azanium

Drug info:

PubChemData

Smile

CC[N+]1=C2C=CC(=CC2=NC(=O)C1=O)C(=O)NCC3=CC=CC=C3CN(C)C

DOS

IR

Vibrations