Geometry & MOs

Info

ID:

296760

PubChem CID:

117591638

Reduced:

O4H15C16 (2)

Stoich.:

A4B15C16 (2)

Weight, g/mol:

688.265705

ΔHf, kcal/mol:

-217.05

Dipole, Da:

6.28

IP(EA), eV:

 -8.7(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;hydrochloride

Drug info:

PubChemData

Smile

CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC.COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=CC=C2)O

DOS

IR

Vibrations