Geometry & MOs

Info

ID:

427564

PubChem CID:

135159975

Reduced:

FS2O3N7C26H28 (1)

Stoich.:

AB2C3D7E26F28 (1)

Weight, g/mol:

567.171594

ΔHf, kcal/mol:

7.29

Dipole, Da:

10.01

IP(EA), eV:

 -8.71(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(7Z)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-[2-(trifluoromethyl)pyridin-4-yl]sulfanyl-1,3,4,8-tetrahydroisoquinolin-8a-yl]-(4-methylpyridin-2-yl)methanone

Drug info:

PubChemData

Smile

CCCN1C=C(N=N1)S(=O)(=O)N2CCC3=CC4=C(C[C@@]3(C2)C(=O)C5=NC=CS5)C=NN4C6=CC(C(C=C6)F)C

DOS

IR

Vibrations