Geometry & MOs

Info

ID:	218343
PubChem CID:	85089206
Reduced:	ClN2O2C27H31 (1)
Stoich.:	AB2C2D27E31 (1)
Weight, g/mol:	450.03142
ΔH_f, kcal/mol:	-44.47
Dipole, Da:	5.0
IP(EA), eV:	-9.02(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-6,7-dihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one

Drug info:

PubChemData

Smile

CCCCC1=NC=C(N1CC2=CC=CC=C2Cl)C(=C(CC3=CC=CC=C3)C(=O)OCC)C

DOS

IR

Vibrations