Geometry & MOs

Info

ID:	323062
PubChem CID:	126671994
Reduced:	ClSO7N10C53H59 (1)
Stoich.:	ABC7D10E53F59 (1)
Weight, g/mol:	253.147807
ΔH_f, kcal/mol:	-135.84
Dipole, Da:	5.66
IP(EA), eV:	-9.08(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]butan-2-one

Drug info:

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CC(C4)OC5=CC=C(C=C5)CC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=NC(=NO8)C)O)C(C)(C)C)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations