Geometry & MOs

Info

ID:

189369

PubChem CID:

77845582

Reduced:

BrSO2N3H20C21 (1)

Stoich.:

ABC2D3E20F21 (1)

Weight, g/mol:

650.234364

ΔHf, kcal/mol:

-0.31

Dipole, Da:

3.63

IP(EA), eV:

 -8.07(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

18-(2-aminoacetyl)-12-chloro-20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10,12,24,27,29-nonaen-23-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)Br)OC2=C(SC(=N2)C)C(=O)N3CCN(C4=CC=CC=C43)C

DOS

IR

Vibrations