Geometry & MOs

Info

ID:	267770
PubChem CID:	103588869
Reduced:	BrN2O4H11C13 (1)
Stoich.:	AB2C4D11E13 (1)
Weight, g/mol:	351.01062
ΔH_f, kcal/mol:	-30.75
Dipole, Da:	5.11
IP(EA), eV:	-9.69(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]propan-1-ol

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1OC2=CC(=CC(=C2)[N+](=O)[O-])Br)CO

DOS

IR

Vibrations