Geometry & MOs

Info

ID:	217765
PubChem CID:	85088351
Reduced:	ClO6C20H25 (1)
Stoich.:	AB6C20D25 (1)
Weight, g/mol:	402.05791
ΔH_f, kcal/mol:	-276.75
Dipole, Da:	4.27
IP(EA), eV:	-9.67(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-bromophenyl)-3-(2,4-dihydroxyphenyl)-3,3a,4,5,7,7a-hexahydro-2H-indazol-6-one

Drug info:

PubChemData

Smile

CC1(OC2CC3CCC(C3C2O1)(C(OC)OC(=O)C4=CC(=CC=C4)Cl)O)C

DOS

IR

Vibrations