Geometry & MOs

Info

ID:

43760

PubChem CID:

10321749

Reduced:

SF2N2O5C20H36 (1)

Stoich.:

AB2C2D5E20F36 (1)

Weight, g/mol:

454.171499

ΔHf, kcal/mol:

-381.53

Dipole, Da:

6.42

IP(EA), eV:

 -8.72(0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[14-[(E)-2-(5,6,7,8-tetrahydroquinolin-2-yl)ethenyl]-7-azatricyclo[9.4.0.03,8]pentadeca-1,3,6,8,10,12,14-heptaen-2-yl]sulfanyl]propanoic acid

Drug info:

PubChemData

Smile

CC(C)[C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC(=O)[C@@H]2C[C@H](CN2)CCCC(C)(F)F

DOS

IR

Vibrations