Geometry & MOs

Info

ID:	169879
PubChem CID:	75160887
Reduced:	O2S2N4C27H34 (1)
Stoich.:	A2B2C4D27E34 (1)
Weight, g/mol:	317.098726
ΔH_f, kcal/mol:	-21.43
Dipole, Da:	7.34
IP(EA), eV:	-8.43(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCC2=C(C1)SC3=NC(=NC(=C23)N4CCN(CC4)S(=O)(=O)C=CC5=CC=CC=C5)CC(C)C

DOS

IR

Vibrations