Geometry & MOs

Info

ID:	165570
PubChem CID:	74568067
Reduced:	FN4C25H34 (1)
Stoich.:	AB4C25D34 (1)
Weight, g/mol:	276.111007
ΔH_f, kcal/mol:	27.17
Dipole, Da:	5.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753611
Charge, e:	0

Chem-info

IUPAC name:

4-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid

Drug info:

PubChemData

Smile

CCN(CC1CCC[NH+](C1)CCC2=CC(=CC=C2)F)CC3=NC4=CC=CC=C4N3C

DOS

IR

Vibrations