Geometry & MOs

Info

ID:	50068
PubChem CID:	12011429
Reduced:	S4N8O13H18C32 (1)
Stoich.:	A4B8C13D18E32 (1)
Weight, g/mol:	224.116092
ΔH_f, kcal/mol:	-167.24
Dipole, Da:	6.84
IP(EA), eV:	-8.6(-3.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1S(=O)(=O)O)C3=NC4=C5C=CC(=CC5=C(N4)N=C6C7=C(C=C(C=C7)S(=O)(=O)O)C(=N6)N(C8=NC(=NC2=N3)C9=C8C=CC(=C9)S(=O)(=O)O)O)S(=O)(=O)O

DOS

IR

Vibrations