Geometry & MOs

Info

ID:	184703
PubChem CID:	77194838
Reduced:	CaOH5N5C6 (1)
Stoich.:	ABC5D5E6 (1)
Weight, g/mol:	446.208673
ΔH_f, kcal/mol:	19.11
Dipole, Da:	14.09
IP(EA), eV:	-7.12(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-acetamido-4-methylpentanoic acid;N-[1-(3-ethoxy-4-methoxyphenyl)ethyl]methanesulfonamide

Drug info:

PubChemData

Smile

C1=NC2C(=NC(=NC2=O)N)N=C1.[Ca]

DOS

IR

Vibrations