Geometry & MOs

Info

ID:

227192

PubChem CID:

87560508

Reduced:

ClSF4N5O5C30H30 (1)

Stoich.:

ABC4D5E5F30G30 (1)

Weight, g/mol:

685.174881

ΔHf, kcal/mol:

-256.83

Dipole, Da:

5.92

IP(EA), eV:

 -8.92(-1.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5,8a-dihydro-3H-quinazolin-6-ylidene]amino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide

Drug info:

PubChemData

Smile

CS(=O)(=O)CCN(CCCCO/N=C\1/C=CC2=NCN=C(C2=C1)NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)C(=O)C(F)(F)F

DOS

IR

Vibrations