Geometry & MOs

Info

ID:	322823
PubChem CID:	126671269
Reduced:	ClFS2O7N9C50H53 (1)
Stoich.:	ABC2D7E9F50G53 (1)
Weight, g/mol:	219.125929
ΔH_f, kcal/mol:	-187.17
Dipole, Da:	10.8
IP(EA), eV:	-9.1(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-[3-[2-(methylamino)ethoxy]phenyl]but-3-en-2-one

Drug info:

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CC(C4)OC5=CC(=CC(=C5)OCC(NCC(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)O)O)F)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations