Geometry & MOs

Info

ID:	179408
PubChem CID:	76478445
Reduced:	SN2O6C21H22 (1)
Stoich.:	AB2C6D21E22 (1)
Weight, g/mol:	407.185649
ΔH_f, kcal/mol:	-149.74
Dipole, Da:	8.37
IP(EA), eV:	-9.5(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[1-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(C(CC2=CC=CC=C2)C(=O)O)C(=O)C3CCC4N3O4

DOS

IR

Vibrations