Geometry & MOs

Info

ID:	293013
PubChem CID:	117369990
Reduced:	N3O3C12H13 (1)
Stoich.:	A3B3C12D13 (1)
Weight, g/mol:	247.047856
ΔH_f, kcal/mol:	-52.65
Dipole, Da:	4.43
IP(EA), eV:	-8.44(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-2-(2,4-difluoro-3-methylsulfanylphenyl)propanoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)COCO2)C3=CC(=NN3)N

DOS

IR

Vibrations