Geometry & MOs

Info

ID:

132711

PubChem CID:

51405426

Reduced:

N2S2O3C21H25 (1)

Stoich.:

A2B2C3D21E25 (1)

Weight, g/mol:

418.16166

ΔHf, kcal/mol:

-78.02

Dipole, Da:

4.86

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.870489

Charge, e:

 0

Chem-info

IUPAC name:

(6S)-9-methyl-6-[2-(trifluoromethyl)cyclohexyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione

Drug info:

PubChemData

Smile

CC1(C[C@]2(C[C@@H](C3=C(O2)C(=C(C=C3)O)O)C4=CC=CS4)[NH+]=C(N1)SCC=C)C

DOS

IR

Vibrations