Geometry & MOs

Info

ID:	193956
PubChem CID:	78459800
Reduced:	NO2C17H20 (1)
Stoich.:	AB2C17D20 (1)
Weight, g/mol:	380.149798
ΔH_f, kcal/mol:	-27.91
Dipole, Da:	2.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.074127
Charge, e:	1

Chem-info

IUPAC name:

methyl 4-[[6-hydroxy-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate

Drug info:

PubChemData

Smile

C[NH2+]C(C(C1=CC=CC=C1)OC)C(=O)C2=CC=CC=C2

DOS

IR

Vibrations