Geometry & MOs

Info

ID:	28835
PubChem CID:	829941
Reduced:	ClO2N3H10C15 (1)
Stoich.:	AB2C3D10E15 (1)
Weight, g/mol:	313.103811
ΔH_f, kcal/mol:	46.36
Dipole, Da:	6.67
IP(EA), eV:	-8.88(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone

Drug info:

PubChemData

Smile

C1=COC(=C1)C2=NC(=C(O2)NCC3=CC=C(C=C3)Cl)C#N

DOS

IR

Vibrations