Geometry & MOs

Info

ID:	44860
PubChem CID:	10506215
Reduced:	NS4F6O7H11C12 (1)
Stoich.:	AB4C6D7E11F12 (1)
Weight, g/mol:	523.195465
ΔH_f, kcal/mol:	-521.49
Dipole, Da:	6.82
IP(EA), eV:	-8.34(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxy-1-(3-nitrophenyl)naphthalene-2-carboxylate

Drug info:

PubChemData

Smile

CSC1=C(C2=CC=CC=C2CS1)[NH+]=[OH+].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]

DOS

IR

Vibrations