Geometry & MOs

Info

ID:	165989
PubChem CID:	74622295
Reduced:	NO7C23H24 (1)
Stoich.:	AB7C23D24 (1)
Weight, g/mol:	425.147452
ΔH_f, kcal/mol:	-224.66
Dipole, Da:	4.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.886953
Charge, e:	0

Chem-info

IUPAC name:

(7-acetylimino-2-hydroxy-5,6,8,8a-tetrahydrochromen-4-yl)methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC(=O)[NH+]=C1CCC2=C(C=C(OC2C1)O)COC(=O)C=CC3=CC4=C(C=C3)OCCO4

DOS

IR

Vibrations