Geometry & MOs

Info

ID:	169881
PubChem CID:	75160919
Reduced:	ClN3O3C13H16 (1)
Stoich.:	AB3C3D13E16 (1)
Weight, g/mol:	283.072369
ΔH_f, kcal/mol:	-105.68
Dipole, Da:	8.0
IP(EA), eV:	-9.74(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(3-chlorophenyl)-5-oxo-1,2,4-triazinan-6-yl]propanoic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2NC(=O)C(NN2)CCC(=O)O)Cl

DOS

IR

Vibrations