Geometry & MOs

Info

ID:	297739
PubChem CID:	117628375
Reduced:	F2O2N3C18H19 (1)
Stoich.:	A2B2C3D18E19 (1)
Weight, g/mol:	493.139545
ΔH_f, kcal/mol:	-122.39
Dipole, Da:	3.76
IP(EA), eV:	-9.11(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-cyclopentylsulfonyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)C2=CC3=C(NC=C3C4(CCC(CC4)(F)F)O)N=C2

DOS

IR

Vibrations