Geometry & MOs

Info

ID:	199632
PubChem CID:	79274227
Reduced:	BrNO2C12H12 (1)
Stoich.:	ABC2D12E12 (1)
Weight, g/mol:	264.09102
ΔH_f, kcal/mol:	-15.76
Dipole, Da:	5.52
IP(EA), eV:	-9.93(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-(2-fluoroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid

Drug info:

PubChemData

Smile

C#CCN(CC1=CC(=CC=C1)Br)CC(=O)O

DOS

IR

Vibrations