Geometry & MOs

Info

ID:	279578
PubChem CID:	103844384
Reduced:	O2N3C12H21 (1)
Stoich.:	A2B3C12D21 (1)
Weight, g/mol:	331.05315
ΔH_f, kcal/mol:	-78.72
Dipole, Da:	2.97
IP(EA), eV:	-8.34(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(5-bromo-3-nitropyridin-2-yl)amino]methyl]-2-ethylbutan-1-ol

Drug info:

PubChemData

Smile

CCC(CC)(CNC1=NC=CN(C1=O)C)CO

DOS

IR

Vibrations