Geometry & MOs

Info

ID:	63856
PubChem CID:	26759331
Reduced:	ClN2S2O4C16H17 (1)
Stoich.:	AB2C2D4E16F17 (1)
Weight, g/mol:	374.145342
ΔH_f, kcal/mol:	-110.9
Dipole, Da:	5.13
IP(EA), eV:	-9.5(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)C3=CC=C(S3)Cl

DOS

IR

Vibrations