Geometry & MOs

Info

ID:	128725
PubChem CID:	51055707
Reduced:	F2N2O4H7C11 (2)
Stoich.:	A2B2C4D7E11 (2)
Weight, g/mol:	318.157957
ΔH_f, kcal/mol:	-269.24
Dipole, Da:	5.71
IP(EA), eV:	-9.47(-1.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate

Drug info:

PubChemData

Smile

CC(=O)NC1=C(C=C(C=C1)OC2=C(C(=C(C(=C2F)F)OC3=CC(=C(C=C3)NC(=O)C)[N+](=O)[O-])F)F)[N+](=O)[O-]

DOS

IR

Vibrations