Geometry & MOs

Info

ID:	423586
PubChem CID:	135119782
Reduced:	O8N9C43H55 (1)
Stoich.:	A8B9C43D55 (1)
Weight, g/mol:	316.178693
ΔH_f, kcal/mol:	-286.02
Dipole, Da:	7.59
IP(EA), eV:	-8.46(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[(3R,4R)-1-benzoyl-3-hydroxypiperidin-4-yl]hex-3-enamide

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)CC(C)C)CC3=CNC4=CC=CC=C43)C(=O)CN5C=CC=NC5=O)C(C)C

DOS

IR

Vibrations