Geometry & MOs

Info

ID:	184006
PubChem CID:	77101524
Reduced:	NSO2C12H17 (1)
Stoich.:	ABC2D12E17 (1)
Weight, g/mol:	237.116507
ΔH_f, kcal/mol:	-52.39
Dipole, Da:	3.28
IP(EA), eV:	-8.99(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethyl-4-(3-fluoro-N-methylanilino)but-2-enoic acid

Drug info:

PubChemData

Smile

CCC(=CCN(C)CC1=CSC=C1)C(=O)O

DOS

IR

Vibrations