Geometry & MOs

Info

ID:	399676
PubChem CID:	135041660
Reduced:	ClPO2C8H9 (1)
Stoich.:	ABC2D8E9 (1)
Weight, g/mol:	343.07831
ΔH_f, kcal/mol:	-62.43
Dipole, Da:	2.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761926
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-bromo-2-(2-cyano-3-oxocycloheptyl)pentanoate

Drug info:

PubChemData

Smile

C=[P+](C(C1=CC=CC=C1Cl)O)O

DOS

IR

Vibrations