Geometry & MOs

Info

ID:	174237
PubChem CID:	75743979
Reduced:	N2O5C21H25 (1)
Stoich.:	A2B5C21D25 (1)
Weight, g/mol:	401.153503
ΔH_f, kcal/mol:	-110.34
Dipole, Da:	11.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.880670
Charge, e:	1

Chem-info

IUPAC name:

6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one

Drug info:

PubChemData

Smile

CC1=CC=C(O1)C=C2C(=O)C3=C(O2)C(=C(C=C3)O)C[NH+]4CCN(CC4)CCO

DOS

IR

Vibrations