Geometry & MOs

Info

ID:	190227
PubChem CID:	77972899
Reduced:	FN4O7C28H31 (1)
Stoich.:	AB4C7D28E31 (1)
Weight, g/mol:	320.083078
ΔH_f, kcal/mol:	-254.08
Dipole, Da:	2.71
IP(EA), eV:	-9.37(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-[4-(methylaminomethyl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC1OC(O1)C2=C(C(=O)N3CC4CCC(C3=N2)(CC4)N(C)C(=O)C(=O)N5CCC(C5)F)OC(=O)C6=CC=CC=C6

DOS

IR

Vibrations