Geometry & MOs

Info

ID:	242752
PubChem CID:	99206062
Reduced:	O2N6C21H22 (1)
Stoich.:	A2B6C21D22 (1)
Weight, g/mol:	433.188923
ΔH_f, kcal/mol:	28.93
Dipole, Da:	6.75
IP(EA), eV:	-9.69(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C(=O)N2CCCN(CC2)C(=O)C3=CC(=NC=C3)N4C=NC=N4

DOS

IR

Vibrations