Geometry & MOs

Info

ID:	411391
PubChem CID:	135084214
Reduced:	ClNO2C12H14 (1)
Stoich.:	ABC2D12E14 (1)
Weight, g/mol:	310.02046
ΔH_f, kcal/mol:	-74.02
Dipole, Da:	5.17
IP(EA), eV:	-9.93(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(3-bromobutoxy)-4-methylchromen-2-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)/N=C\C1=CC=CC=C1Cl

DOS

IR

Vibrations