Geometry & MOs

Info

ID:	200622
PubChem CID:	79416308
Reduced:	NSBr2O4H9C12 (1)
Stoich.:	ABC2D4E9F12 (1)
Weight, g/mol:	238.19328
ΔH_f, kcal/mol:	-85.47
Dipole, Da:	5.56
IP(EA), eV:	-8.93(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(oxan-2-ylmethyl)-4-propylcyclohexan-1-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1Br)OCC2=CSC(=N2)C(=O)O)Br

DOS

IR

Vibrations