Geometry & MOs

Info

ID:

84013

PubChem CID:

49863248

Reduced:

F3N3O3H16C18 (1)

Stoich.:

A3B3C3D16E18 (1)

Weight, g/mol:

461.119855

ΔHf, kcal/mol:

-206.98

Dipole, Da:

10.46

IP(EA), eV:

 -9.75(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(1R,2R,6S,7S)-9-(cyclopropylmethyl)-1,7-dimethyl-3,5,8,10-tetraoxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

C[C@]12CNC[C@](O1)([C@H]3[C@@H]2C(=O)N(C3=O)C4=CC(=C(C=C4)C#N)C(F)(F)F)C

DOS

IR

Vibrations