Geometry & MOs

Info

ID:

222969

PubChem CID:

85333578

Reduced:

Cl2F3S3N6O6H26C27 (1)

Stoich.:

A2B3C3D6E6F26G27 (1)

Weight, g/mol:

758.05808

ΔHf, kcal/mol:

-298.1

Dipole, Da:

8.87

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.941219

Charge, e:

 0

Chem-info

IUPAC name:

[3-acetyloxy-5-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carbonyl]cyclohexyl] benzoate

Drug info:

PubChemData

Smile

C1CC2=C(C1)[N+](=C(N=C2SCC=CC3=C(N4C(C(C4=O)NC(=O)CSC5=C(C=CC(=C5)Cl)Cl)SC3)C(=O)O)N)N.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations