Geometry & MOs

Info

ID:

132593

PubChem CID:

51383853

Reduced:

ClFOSN4H21C26 (1)

Stoich.:

ABCDE4F21G26 (1)

Weight, g/mol:

491.110863

ΔHf, kcal/mol:

51.52

Dipole, Da:

2.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.996172

Charge, e:

 1

Chem-info

IUPAC name:

(9S,11R)-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

CC1=CC=C(C=C1)[C@H]2C3=C(C4=C(C=CC(=C4)Cl)O[C@H]3C5=CC=C(C=C5)F)NC6=[N+]2NC(=N6)SC

DOS

IR

Vibrations