Geometry & MOs

Info

ID:	230527
PubChem CID:	87571250
Reduced:	ClN2O2C12H15 (1)
Stoich.:	AB2C2D12E15 (1)
Weight, g/mol:	671.08767
ΔH_f, kcal/mol:	-57.8
Dipole, Da:	1.28
IP(EA), eV:	-9.2(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-2-(4-bromo-2,6-difluorophenyl)-1-cyanoethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](O1)C)C2=C(C=CC(=N2)Cl)C=O

DOS

IR

Vibrations