Geometry & MOs

Info

ID:	164550
PubChem CID:	74414985
Reduced:	O2N6C23H23 (1)
Stoich.:	A2B6C23D23 (1)
Weight, g/mol:	444.226037
ΔH_f, kcal/mol:	105.2
Dipole, Da:	19.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763726
Charge, e:	0

Chem-info

IUPAC name:

4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]-N-(3-morpholin-4-ylpropyl)benzamide

Drug info:

PubChemData

Smile

C[NH+](CC1NC(=O)N=N1)CC2=CN(N=C2C3=CC4=CC=CC=C4O3)CC5=CC=CC=C5

DOS

IR

Vibrations