Geometry & MOs

Info

ID:	404104
PubChem CID:	135064969
Reduced:	SN2O5C19H20 (1)
Stoich.:	AB2C5D19E20 (1)
Weight, g/mol:	508.933596
ΔH_f, kcal/mol:	-67.27
Dipole, Da:	3.48
IP(EA), eV:	-9.8(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-4-phenyl-1-(2,2,2-trichloroethoxycarbonylamino)but-3-yn-2-yl] 2,4-dichlorobenzoate

Drug info:

PubChemData

Smile

CC1(N(C(C(O1)C=C)C2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])C

DOS

IR

Vibrations