Geometry & MOs

Info

ID:	271858
PubChem CID:	103694354
Reduced:	BrNO2C11H14 (1)
Stoich.:	ABC2D11E14 (1)
Weight, g/mol:	271.02079
ΔH_f, kcal/mol:	-78.77
Dipole, Da:	3.21
IP(EA), eV:	-9.42(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)[C@@H](CC(=O)OC)N)Br

DOS

IR

Vibrations