Geometry & MOs

Info

ID:	307286
PubChem CID:	125299346
Reduced:	BrNO2H10C13 (2)
Stoich.:	ABC2D10E13 (2)
Weight, g/mol:	247.051444
ΔH_f, kcal/mol:	-35.48
Dipole, Da:	4.68
IP(EA), eV:	-9.04(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate

Drug info:

PubChemData

Smile

C1C(=C2C=CC=CC2=N1)C[C@H](C(=O)OCC(=O)C3=CC=C(C=C3)Br)NC(=O)C4=CC=C(C=C4)Br

DOS

IR

Vibrations