Geometry & MOs

Info

ID:	440081
PubChem CID:	135229966
Reduced:	NOH55C89 (1)
Stoich.:	ABC55D89 (1)
Weight, g/mol:	225.147727
ΔH_f, kcal/mol:	352.15
Dipole, Da:	0.81
IP(EA), eV:	-8.11(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-acetyl-3-amino-N-piperidin-4-ylbut-2-enamide

Drug info:

Smile

C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=C2C=C(C=C4)N(C5=CC=C(C=C5)C6=C7C8=CC=CC=C8C9(C7=CC=C6)C1=C(C2=CC=CC=C2C=C1)OC1=C9C=CC2=CC=CC=C21)C1=CC=CC2=C1C1=CC=CC=C1C21C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1

DOS

IR

Vibrations