Geometry & MOs

Info

ID:	28699
PubChem CID:	829017
Reduced:	N2O3C18H18 (1)
Stoich.:	A2B3C18D18 (1)
Weight, g/mol:	342.119127
ΔH_f, kcal/mol:	-67.48
Dipole, Da:	6.61
IP(EA), eV:	-8.54(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)C(=O)C[C@@]2(C3=CC=CC=C3NC2=O)O

DOS

IR

Vibrations