Geometry & MOs

Info

ID:	161227
PubChem CID:	57391099
Reduced:	BrClNO2H17C18 (1)
Stoich.:	ABCD2E17F18 (1)
Weight, g/mol:	286.084124
ΔH_f, kcal/mol:	-43.78
Dipole, Da:	4.21
IP(EA), eV:	-9.38(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2H-chromen-4-one

Drug info:

PubChemData

Smile

C[C@@H]1COC2=C(C=C(C=C2)Br)[C@@H](N1C(=O)C3=CC=C(C=C3)Cl)C

DOS

IR

Vibrations