Geometry & MOs

Info

ID:	140324
PubChem CID:	52682007
Reduced:	S2O3N5C22H33 (1)
Stoich.:	A2B3C5D22E33 (1)
Weight, g/mol:	429.181232
ΔH_f, kcal/mol:	-69.19
Dipole, Da:	8.49
IP(EA), eV:	-8.82(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-N-(3-fluorophenyl)-2-[4-[2-(2-nitroanilino)-2-oxoethyl]piperazin-1-yl]propanamide

Drug info:

PubChemData

Smile

CC(C)CN1C(=NN=C1SC)CCCNC(=O)CCC2=CC=C(C=C2)S(=O)(=O)NC3CC3

DOS

IR

Vibrations