Geometry & MOs

Info

ID:	29127
PubChem CID:	831756
Reduced:	NO3C18H19 (1)
Stoich.:	AB3C18D19 (1)
Weight, g/mol:	318.119127
ΔH_f, kcal/mol:	-78.99
Dipole, Da:	4.38
IP(EA), eV:	-9.04(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(5S)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@H](C)NC(=O)C2=CC3=C(C=C2)OCO3

DOS

IR

Vibrations