Geometry & MOs

Info

ID:	49733
PubChem CID:	11533682
Reduced:	OF3C14H18 (2)
Stoich.:	AB3C14D18 (2)
Weight, g/mol:	518.162391
ΔH_f, kcal/mol:	-387.26
Dipole, Da:	0.88
IP(EA), eV:	-8.75(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(dimethylamino)ethyl]-4-[4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C[C@]12CCC/C(=C\C=C/3\C[C@H](CCC3=C)O)/[C@@H]1CC[C@@H]2C4(CC4)C/C=C/C(C(F)(F)F)(C(F)(F)F)O

DOS

IR

Vibrations