Geometry & MOs

Info

ID:	321445
PubChem CID:	126666054
Reduced:	ON5H9C15 (1)
Stoich.:	AB5C9D15 (1)
Weight, g/mol:	342.08745
ΔH_f, kcal/mol:	133.77
Dipole, Da:	7.84
IP(EA), eV:	-9.6(-2.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-4,4,4-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,5-dihydropyrazol-4-yl]butanethioamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC3=C(C=C2C4=NC=CN4)N=NC3=O

DOS

IR

Vibrations