Geometry & MOs

Info

ID:	296508
PubChem CID:	117580241
Reduced:	ClNO3C12H18 (1)
Stoich.:	ABC3D12E18 (1)
Weight, g/mol:	331.07831
ΔH_f, kcal/mol:	-127.28
Dipole, Da:	3.59
IP(EA), eV:	-9.07(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)butane-1,4-diol

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)CCNC(CO)CO)Cl

DOS

IR

Vibrations