Geometry & MOs

Info

ID:	229500
PubChem CID:	87567858
Reduced:	FO2S2N3C21H22 (1)
Stoich.:	AB2C2D3E21F22 (1)
Weight, g/mol:	255.056529
ΔH_f, kcal/mol:	-16.08
Dipole, Da:	3.55
IP(EA), eV:	-9.16(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(1Z)-1-(3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)ethyl]amino]-3-sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CC(=O)SC\1CCN(C/C1=C\C2=CSN=N2)C(C3=CC=CC=C3F)C(=O)C4CC4

DOS

IR

Vibrations