Geometry & MOs

Info

ID:	191643
PubChem CID:	78172796
Reduced:	NO5H11C14 (1)
Stoich.:	AB5C11D14 (1)
Weight, g/mol:	460.23735
ΔH_f, kcal/mol:	-93.59
Dipole, Da:	3.78
IP(EA), eV:	-10.01(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[3-[4-(6-fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(hydroxymethyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

C1C2=C(C=C3C=C(C=CC3=C2)[N+](=O)[O-])C(C(C1=O)O)O

DOS

IR

Vibrations