Geometry & MOs

Info

ID:

125721

PubChem CID:

50935439

Reduced:

CoPN13O15C62H90 (1)

Stoich.:

ABC13D15E62F90 (1)

Weight, g/mol:

366.174356

ΔHf, kcal/mol:

-685.96

Dipole, Da:

28.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.565659

Charge, e:

 0

Chem-info

IUPAC name:

4-fluoro-N-(4-methoxyphenyl)-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzamide

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)/C(=C/7\C(C(C(=N7)/C=C\8/C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2]

DOS

IR

Vibrations