Geometry & MOs

Info

ID:	41842
PubChem CID:	8147244
Reduced:	ON3C24H32 (1)
Stoich.:	AB3C24D32 (1)
Weight, g/mol:	349.99539
ΔH_f, kcal/mol:	-0.19
Dipole, Da:	7.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766379
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-fluorophenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)[C@@H](C(C)C)[NH2+][C@@H](C)C2=NC(=O)C3=CC=CC=C3N2

DOS

IR

Vibrations