Geometry & MOs

Info

ID:

133967

PubChem CID:

51621123

Reduced:

BrClO2N3C21H26 (1)

Stoich.:

ABC2D3E21F26 (1)

Weight, g/mol:

343.085601

ΔHf, kcal/mol:

-17.14

Dipole, Da:

4.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753665

Charge, e:

 0

Chem-info

IUPAC name:

7-(4-fluoro-2-nitrophenoxy)-4-propylchromen-2-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=C(C=C1)Br)N2CC[NH+](CC2)CCOC3=CC=CC=C3Cl

DOS

IR

Vibrations