Geometry & MOs

Info

ID:	125005
PubChem CID:	50907149
Reduced:	O3C20H30 (1)
Stoich.:	A3B20C30 (1)
Weight, g/mol:	281.98916
ΔH_f, kcal/mol:	-127.15
Dipole, Da:	2.68
IP(EA), eV:	-9.32(0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-bromo-3-(3-methoxyprop-1-ynyl)benzoate

Drug info:

PubChemData

Smile

C=CC[C@@H](/C=C/C[C@H](C[C@@H](CCCCC1=CC=CC=C1)O)O)O

DOS

IR

Vibrations