Geometry & MOs

Info

ID:

320317

PubChem CID:

126659506

Reduced:

NOC13H16 (2)

Stoich.:

ABC13D16 (2)

Weight, g/mol:

494.258086

ΔHf, kcal/mol:

-3.37

Dipole, Da:

1.96

IP(EA), eV:

 -8.6(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl N-[(3aR,4aR,6R,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-3-hydroxy-1-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-6-yl]carbamate

Drug info:

PubChemData

Smile

CCC1(CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=C(C(=NO4)C)NC(C)CCCO

DOS

IR

Vibrations