Geometry & MOs

Info

ID:	197231
PubChem CID:	78939202
Reduced:	BrNOSC15H16 (1)
Stoich.:	ABCDE15F16 (1)
Weight, g/mol:	282.03678
ΔH_f, kcal/mol:	-1.75
Dipole, Da:	2.56
IP(EA), eV:	-8.81(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propanenitrile

Drug info:

PubChemData

Smile

C[C@@H](C1=CC(=C(C=C1)N2CCC3=C(C2)C=CS3)Br)O

DOS

IR

Vibrations