Geometry & MOs

Info

ID:	128805
PubChem CID:	51058485
Reduced:	BrFNOH15C21 (1)
Stoich.:	ABCDE15F21 (1)
Weight, g/mol:	211.084458
ΔH_f, kcal/mol:	-0.78
Dipole, Da:	5.57
IP(EA), eV:	-7.75(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-methylbenzoyl)amino]acetic acid;hydrate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=C2C=CC=[N+]3CC(=O)C4=CC=C(C=C4)F.[Br-]

DOS

IR

Vibrations