Geometry & MOs

Info

ID:

296734

PubChem CID:

117590905

Reduced:

N10O19C80H102 (1)

Stoich.:

A10B19C80D102 (1)

Weight, g/mol:

914.289218

ΔHf, kcal/mol:

-691.15

Dipole, Da:

6.83

IP(EA), eV:

 -8.74(-1.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;sulfuric acid;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol;dihydrochloride

Drug info:

PubChemData

Smile

CC1C(C(=O)NC(C(=O)C2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCC7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C.COC1=CC(=O)C(=CC1=O)C(C=C)C2=CC=CC=C2

DOS

IR

Vibrations