Geometry & MOs

Info

ID:	406795
PubChem CID:	135078634
Reduced:	BrNSO10C16H22 (1)
Stoich.:	ABCD10E16F22 (1)
Weight, g/mol:	141.102788
ΔH_f, kcal/mol:	-399.64
Dipole, Da:	3.59
IP(EA), eV:	-10.06(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(1Z)-1-butylidenepyrazolidin-1-ium-3-one

Drug info:

PubChemData

Smile

CC1([C@@H](N2[C@H](S1(=O)=O)C(C2=O)(CO)Br)C(=O)OCOC(=O)OC3CCOCC3)C

DOS

IR

Vibrations