Geometry & MOs

Info

ID:

132588

PubChem CID:

51383719

Reduced:

SO2N4H25C27 (1)

Stoich.:

AB2C4D25E27 (1)

Weight, g/mol:

507.105778

ΔHf, kcal/mol:

69.96

Dipole, Da:

2.52

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.898670

Charge, e:

 1

Chem-info

IUPAC name:

(9S,11R)-4-chloro-11-(2-fluorophenyl)-9-(4-methoxyphenyl)-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=CC=CC=C4O[C@@H]3C5=CC=C(C=C5)OC)NC6=[N+]2NC(=N6)SC

DOS

IR

Vibrations