Geometry & MOs

Info

ID:

132592

PubChem CID:

51383852

Reduced:

ClFSO2N4H21C26 (1)

Stoich.:

ABCD2E4F21G26 (1)

Weight, g/mol:

491.110863

ΔHf, kcal/mol:

20.99

Dipole, Da:

0.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.987240

Charge, e:

 1

Chem-info

IUPAC name:

(9S,11S)-4-chloro-9-(4-fluorophenyl)-11-(4-methylphenyl)-14-methylsulfanyl-8-oxa-13,15,17-triaza-12-azoniatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,12(16),14-hexaene

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@@H]2C3=C(C4=C(O2)C=CC(=C4)Cl)NC5=[N+]([C@@H]3C6=CC=CC=C6F)NC(=N5)SC

DOS

IR

Vibrations