Geometry & MOs

Info

ID:

63015

PubChem CID:

26738005

Reduced:

O2S2N3C21H29 (1)

Stoich.:

A2B2C3D21E29 (1)

Weight, g/mol:

398.177647

ΔHf, kcal/mol:

-88.09

Dipole, Da:

3.53

IP(EA), eV:

 -8.58(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)CCSCC2=NC3=C(C4=C(S3)CCC4)C(=O)N2

DOS

IR

Vibrations