Geometry & MOs

Info

ID:	444053
PubChem CID:	135261176
Reduced:	SN3O6C19H21 (1)
Stoich.:	AB3C6D19E21 (1)
Weight, g/mol:	465.135842
ΔH_f, kcal/mol:	-136.28
Dipole, Da:	5.56
IP(EA), eV:	-9.0(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate

Drug info:

PubChemData

Smile

CCOC(=O)CSC1=C(C(=NC=C1)NC(C)C2=CC=C(C=C2)C(=O)OC)[N+](=O)[O-]

DOS

IR

Vibrations