Geometry & MOs

Info

ID:	41022
PubChem CID:	8145132
Reduced:	NO5C21H28 (1)
Stoich.:	AB5C21D28 (1)
Weight, g/mol:	373.188923
ΔH_f, kcal/mol:	-207.78
Dipole, Da:	9.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.920781
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCC1=CC2=C(C(=C1O)C[NH+]3CCC(CC3)C(=O)OCC)OC(=O)C=C2C

DOS

IR

Vibrations