Geometry & MOs

Info

ID:	420711
PubChem CID:	135114691
Reduced:	O3N4C17H20 (1)
Stoich.:	A3B4C17D20 (1)
Weight, g/mol:	437.113331
ΔH_f, kcal/mol:	-59.69
Dipole, Da:	6.51
IP(EA), eV:	-9.3(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone

Drug info:

PubChemData

Smile

C1COCC2=C1NN=C2C(=O)N3C[C@H]([C@@H](C3)O)CC4=CC=CC=N4

DOS

IR

Vibrations