Geometry & MOs

Info

ID:

233489

PubChem CID:

90944855

Reduced:

SCl2F3N3O4C20H20 (2)

Stoich.:

AB2C3D3E4F20G20 (2)

Weight, g/mol:

472.15537

ΔHf, kcal/mol:

-563.98

Dipole, Da:

7.62

IP(EA), eV:

 -8.79(-1.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-(9,9-dimethyl-7-oxo-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] 4-chlorobenzoate

Drug info:

PubChemData

Smile

CN1C=C2CC(CCC2=N1)N3CC[C@H](C3=O)CC4=C(C=C(C=C4Cl)OS(=O)(=O)C(F)(F)F)Cl.CN1C2=C(CC(CC2)N3CC[C@H](C3=O)CC4=C(C=C(C=C4Cl)OS(=O)(=O)C(F)(F)F)Cl)C=N1

DOS

IR

Vibrations