Geometry & MOs

Info

ID:

223748

PubChem CID:

85335520

Reduced:

ClF4N4O6H15C21 (1)

Stoich.:

AB4C4D6E15F21 (1)

Weight, g/mol:

539.206562

ΔHf, kcal/mol:

-239.87

Dipole, Da:

0.78

IP(EA), eV:

 -9.95(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[3-(4-methoxyphenyl)-5-methyl-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]ethyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

Drug info:

PubChemData

Smile

CCOC(=NOC1=NC(=CC(=O)N1C2=CC(=C(C=C2F)Cl)OC3=CC=CC=C3[N+](=O)[O-])C(F)(F)F)C

DOS

IR

Vibrations