Geometry & MOs

Info

ID:	258430
PubChem CID:	103153888
Reduced:	F3N3O3C10H12 (1)
Stoich.:	A3B3C3D10E12 (1)
Weight, g/mol:	312.01095
ΔH_f, kcal/mol:	-243.59
Dipole, Da:	8.95
IP(EA), eV:	-9.87(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-bromo-4-cyanoanilino)-3-methoxybutanoic acid

Drug info:

PubChemData

Smile

COC(CC(=O)O)CNC1=NN=C(C=C1)C(F)(F)F

DOS

IR

Vibrations