Geometry & MOs

Info

ID:

134483

PubChem CID:

51704845

Reduced:

SCl2N3O3C22H24 (1)

Stoich.:

AB2C3D3E22F24 (1)

Weight, g/mol:

482.1278

ΔHf, kcal/mol:

-76.16

Dipole, Da:

12.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.091035

Charge, e:

 0

Chem-info

IUPAC name:

(1R,11R,12S,16S)-11-(1,3-benzodioxole-5-carbonyl)-14-(4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)NC(=O)[C@H]2C[C@H]([NH2+][C@@]23C4=C(C(=CC=C4)Cl)NC3=O)CCSC

DOS

IR

Vibrations