Geometry & MOs

Info

ID:

437140

PubChem CID:

135215175

Reduced:

F2N2O2H18C27 (1)

Stoich.:

A2B2C2D18E27 (1)

Weight, g/mol:

569.212613

ΔHf, kcal/mol:

-36.52

Dipole, Da:

4.71

IP(EA), eV:

 -8.85(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,8S)-12-(2,4-difluorophenyl)-N-[[4-[N'-[hydroxy(propoxy)methyl]carbamimidoyl]phenyl]methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1C3=C(C=C(C=C3)F)F)[C@@H]4C5=C([C@H]2O4)C=CC(=C5)C(=O)CC6=CN=C(C=C6)N

DOS

IR

Vibrations