Geometry & MOs

Info

ID:	229935
PubChem CID:	87569584
Reduced:	BrOF4N4H19C23 (1)
Stoich.:	ABC4D4E19F23 (1)
Weight, g/mol:	316.979253
ΔH_f, kcal/mol:	-132.07
Dipole, Da:	6.32
IP(EA), eV:	-9.92(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-aminobenzoic acid;3,4-dichloro-3H-1,2-thiazole-2-carbonitrile

Drug info:

PubChemData

Smile

CC(C)C(=N[C@@H](CC1=C(C=C(C=C1)C#N)F)C#N)C(=O)N[C@@H](C2=CC=C(C=C2)Br)C(F)(F)F

DOS

IR

Vibrations