Geometry & MOs

Info

ID:

313042

PubChem CID:

126610912

Reduced:

ClO2N5H20C23 (1)

Stoich.:

AB2C5D20E23 (1)

Weight, g/mol:

472.152239

ΔHf, kcal/mol:

31.68

Dipole, Da:

3.56

IP(EA), eV:

 -9.08(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-1-[(3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C1[C@@H]2CN(C[C@@H]2CC1C(=O)C3=CC4=C(N3)C=CC(=C4)Cl)C(=O)C5=CC6=NNN=C6C=C5

DOS

IR

Vibrations