Geometry & MOs

Info

ID:	333977
PubChem CID:	127252529
Reduced:	ClNSO6C20H22 (1)
Stoich.:	ABCD6E20F22 (1)
Weight, g/mol:	517.221286
ΔH_f, kcal/mol:	-212.57
Dipole, Da:	4.34
IP(EA), eV:	-8.88(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4CSCC4O

DOS

IR

Vibrations