Geometry & MOs

Info

ID:	200832
PubChem CID:	79450180
Reduced:	BrN2O2C10H17 (1)
Stoich.:	AB2C2D10E17 (1)
Weight, g/mol:	291.102606
ΔH_f, kcal/mol:	-79.52
Dipole, Da:	2.93
IP(EA), eV:	-9.31(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-chloropyridin-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol

Drug info:

PubChemData

Smile

CC1=NN(C(=C1Br)CC(C)(CO)CO)C

DOS

IR

Vibrations