Geometry & MOs

Info

ID:	161849
PubChem CID:	57392838
Reduced:	SN3O6C11H13 (1)
Stoich.:	AB3C6D11E13 (1)
Weight, g/mol:	592.225261
ΔH_f, kcal/mol:	-63.01
Dipole, Da:	5.36
IP(EA), eV:	-10.04(-2.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2R)-2-[[2-chloro-5-[(2-fluoroethylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate

Drug info:

PubChemData

Smile

C1CCN(CC1)S(=O)(=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations