Geometry & MOs

Info

ID:	312065
PubChem CID:	126602213
Reduced:	ClSN5O7C37H54 (1)
Stoich.:	ABC5D7E37F54 (1)
Weight, g/mol:	343.96598
ΔH_f, kcal/mol:	-241.44
Dipole, Da:	10.18
IP(EA), eV:	-9.09(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-bromo-3-(trifluoromethyl)phenyl]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)C(C(=O)N(C)CCOCCOCCCOCCOCCOCCO)C(C)(C)C)C4=CC=C(C=C4)Cl)C

DOS

IR

Vibrations