Geometry & MOs

Info

ID:	447301
PubChem CID:	135281849
Reduced:	O2N5H13C15 (1)
Stoich.:	A2B5C13D15 (1)
Weight, g/mol:	540.25704
ΔH_f, kcal/mol:	44.72
Dipole, Da:	11.17
IP(EA), eV:	-8.46(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,4R)-N-[5-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1C#N)C2=CN3C=CC(=NC3=N2)N)OC

DOS

IR

Vibrations