Geometry & MOs

Info

ID:	297101
PubChem CID:	117608854
Reduced:	ClFN3O3C20H23 (1)
Stoich.:	ABC3D3E20F23 (1)
Weight, g/mol:	447.208883
ΔH_f, kcal/mol:	-144.94
Dipole, Da:	8.99
IP(EA), eV:	-9.39(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]-N-[2-(cyclopropylamino)ethyl]butanamide

Drug info:

PubChemData

Smile

CC[C@H](C1=C(C(=C(C=C1)Cl)OC2=CC=C(C=C2)C(=O)N)F)N[C@@H](C)CC(=O)N

DOS

IR

Vibrations