Geometry & MOs

Info

ID:	172351
PubChem CID:	75497203
Reduced:	BrO2N3C13H20 (1)
Stoich.:	AB2C3D13E20 (1)
Weight, g/mol:	316.122321
ΔH_f, kcal/mol:	-98.84
Dipole, Da:	7.82
IP(EA), eV:	-8.77(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[benzyl-(5-fluoropyridine-3-carbonyl)amino]propanoate

Drug info:

PubChemData

Smile

CCN(CC(C)(C)O)C(=O)NC1=C(N=C(C=C1)Br)C

DOS

IR

Vibrations