Geometry & MOs

Info

ID:	341915
PubChem CID:	127264608
Reduced:	BrNCl2C7H8 (1)
Stoich.:	ABC2D7E8 (1)
Weight, g/mol:	369.080157
ΔH_f, kcal/mol:	-25.01
Dipole, Da:	3.77
IP(EA), eV:	-8.68(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl (2R)-2-amino-3-(3-methylsulfonylphenyl)propanoate;hydrochloride

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Cl)Br)CN.Cl

DOS

IR

Vibrations