Geometry & MOs

Info

ID:	264564
PubChem CID:	103470060
Reduced:	N4O5C12H12 (1)
Stoich.:	A4B5C12D12 (1)
Weight, g/mol:	278.101505
ΔH_f, kcal/mol:	-66.42
Dipole, Da:	7.82
IP(EA), eV:	-10.27(-2.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(5-cyano-3-nitropyridin-2-yl)amino]methyl]-2-methylbutanoic acid

Drug info:

PubChemData

Smile

C1COCCC1(C(=O)O)NC2=NC(=C(C=C2)[N+](=O)[O-])C#N

DOS

IR

Vibrations