Geometry & MOs

Info

ID:	220263
PubChem CID:	85177181
Reduced:	ClO2C13H15 (1)
Stoich.:	AB2C13D15 (1)
Weight, g/mol:	244.00989
ΔH_f, kcal/mol:	-77.56
Dipole, Da:	1.38
IP(EA), eV:	-9.72(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CCC(C)OC(=O)C=C(C1=CC=CC=C1)Cl

DOS

IR

Vibrations