Geometry & MOs

Info

ID:

124946

PubChem CID:

50904983

Reduced:

ClNO3H18C24 (1)

Stoich.:

ABC3D18E24 (1)

Weight, g/mol:

396.161997

ΔHf, kcal/mol:

-29.24

Dipole, Da:

3.38

IP(EA), eV:

 -9.59(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

Drug info:

PubChemData

Smile

C1[C@@H]2[C@@H]1[C@@H]3C=C[C@H]2[C@@H]4[C@H]3C(=O)N(C4=O)C5=C(C=C(C=C5)Cl)C(=O)C6=CC=CC=C6

DOS

IR

Vibrations