Geometry & MOs

Info

ID:	192224
PubChem CID:	78248022
Reduced:	O2S2N5C25H26 (1)
Stoich.:	A2B2C5D25E26 (1)
Weight, g/mol:	317.126323
ΔH_f, kcal/mol:	58.63
Dipole, Da:	16.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758382
Charge, e:	0

Chem-info

IUPAC name:

3-(furan-2-ylmethylazaniumyl)-4-oxo-4-(2-phenylethoxy)butanoate

Drug info:

PubChemData

Smile

C[NH+]1CCC2=C(C1)SC3=C2C(=O)N(C4N3C(=NN4)SCC5=CC=C(C=C5)OC)C6=CC=CC=C6

DOS

IR

Vibrations