Geometry & MOs

Info

ID:	29167
PubChem CID:	832114
Reduced:	ClN3C18H20 (1)
Stoich.:	AB3C18D20 (1)
Weight, g/mol:	316.103477
ΔH_f, kcal/mol:	39.84
Dipole, Da:	3.52
IP(EA), eV:	-8.91(-0.55)
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]-(5-methylfuran-2-yl)methanone

Drug info:

PubChemData

Smile

CCC1=C(N=C(C(=C1C2=CC=CC=C2Cl)C#N)N)CC(C)C

DOS

IR

Vibrations